ChemSpider 2D Image | Cycloheptanol | C7H14O

Cycloheptanol

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID9970

More details:

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

207-936-0 [EINECS]
502-41-0 [RN]
96125-49-4 [RN]
Cycloheptanol [ACD/Index Name] [ACD/IUPAC Name]
Cycloheptanol [German] [ACD/Index Name] [ACD/IUPAC Name]
Cycloheptanol [French] [ACD/Index Name] [ACD/IUPAC Name]
(S)-(+)-N-(3,5-dinitrobenzoyl)-??-phenylglycine
(S)-(+)-N-(3,5-Dinitrobenzoyl)-α-phenylglycine
[502-41-0] [RN]
2,3-Epoxy-3-(4-methoxyphenyl)propronate
More...

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

MFCD00004150 [DBID]
AI3-36515 [DBID]
C98802_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC52221 [DBID]
ZINC03860298 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17857
  • Gas Chromatography

    • Retention Index (Kovats):

      1027 (estimated with error: 41) NIST Spectra mainlib_231724, replib_163675, replib_363981
      1028 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 502410; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1040.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 502410; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1022 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 502410; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri

    • Retention Index (Linear):

      1566 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 502410; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 181.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.7±6.0 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.89
ACD/KOC (pH 5.5): 228.81
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.89
ACD/KOC (pH 7.4): 228.81
Polar Surface Area: 20 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 121.2±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.18  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2 deg C
    BP  (exp database):  185 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5184
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24806 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-006  atm-m3/mole
   Group Method:   5.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.217E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -3.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6644
   Biowin6 (MITI Non-Linear Model):   0.8210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2882
 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):  21.5 Pa (0.161 mm Hg)
  Log Koa (Koawin est  ): 5.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  1.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  9.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8909 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.95
      Log Koc:  1.175 

 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 = 0.939 (BCF = 8.687)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      120.7  hours   (5.03 days)
    Half-Life from Model Lake :       1407  hours   (58.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.67  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.28  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            13.6         1000       
   Water     30.2            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 424 hr

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