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Found 1 result

Search term: WZCRDVTWUYLPTR (Found by InChIKey (skeleton match))

ChemSpider 2D Image | MFCD00004157 | C7H10O

MFCD00004157

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID63888

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1121-66-0 [RN]
214-334-1 [EINECS]
2-Cyclohepten-1-on [German] [ACD/IUPAC Name]
2-Cyclohepten-1-one [ACD/IUPAC Name] [ACD/Index Name]
2-Cycloheptén-1-one [French] [ACD/IUPAC Name]
2-cycloheptenone
cyclohept-2-en-1-one
MFCD00004157
(Z)-Cyclohept-2-enone
[1121-66-0]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

160687_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 155333 [DBID]
NSC155333 [DBID]
ZINC04528558 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-22331]
    • Safety:

      20/21/22 Novochemy [NC-22331]
      20/21/36/37/39 Novochemy [NC-22331]
      GHS07; GHS09 Novochemy [NC-22331]
      H332; H403 Novochemy [NC-22331]
      P309+P311; P211; P242 Novochemy [NC-22331]
      Warning Novochemy [NC-22331]
      Xn Novochemy [NC-22331]
  • Gas Chromatography
    • Retention Index (Kovats):

      993 (estimated with error: 57) NIST Spectra mainlib_154219, replib_1510
    • Retention Index (Linear):

      1020 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; CAS no: 1121660; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Warthen, J.D.; Lee, C.-J.; Jang, E.B.; Lance, D.R.; McInnis, D.O., Volatile, potential attractants from ripe coffee fruit for female Mediterranean fruit fly, J. Chem. Ecol., 23(7), 1997, 1891-1900.) NIST Spectra nist ri
      1024 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; CAS no: 1121660; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Warthen, J.D.; Lee, C.-J.; Jang, E.B.; Lance, D.R.; McInnis, D.O., Volatile, potential attractants from ripe coffee fruit for female Mediterranean fruit fly, J. Chem. Ecol., 23(7), 1997, 1891-1900.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 189.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 68.3±0.0 °C
Index of Refraction: 1.474
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.57
ACD/KOC (pH 5.5): 103.34
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.57
ACD/KOC (pH 7.4): 103.34
Polar Surface Area: 17 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 114.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3911
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2233.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-005  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.670E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -2.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.7294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5934
   Biowin6 (MITI Non-Linear Model):   0.7653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1829
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  153 Pa (1.15 mm Hg)
  Log Koa (Koawin est  ): 4.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-008 
       Octanol/air (Koa) model:  9.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-007 
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  7.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6639 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.188 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.94
      Log Koc:  1.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.602 (BCF = 3.997)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      167.2  hours   (6.965 days)
    Half-Life from Model Lake :       1912  hours   (79.65 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.468           3.7          1000       
   Water     36              360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0963          3.24e+003    0          
     Persistence Time: 387 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3911
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2233.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-005  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.670E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -2.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.7294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5934
   Biowin6 (MITI Non-Linear Model):   0.7653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1829
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  153 Pa (1.15 mm Hg)
  Log Koa (Koawin est  ): 4.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-008 
       Octanol/air (Koa) model:  9.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-007 
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  7.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6639 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.188 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.94
      Log Koc:  1.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.602 (BCF = 3.997)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      167.2  hours   (6.965 days)
    Half-Life from Model Lake :       1912  hours   (79.65 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.468           3.7          1000       
   Water     36              360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0963          3.24e+003    0          
     Persistence Time: 387 hr




                    

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