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Search term: 1192-88-7 (Found by approved synonym)
ChemSpider 2D Image | cyclohexenecarbaldehyde | C7H10O

cyclohexenecarbaldehyde

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID4356524

More details:

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

1192-88-7 [RN]
1321-16-0 [RN]
1-Cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
1-Cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
1-Cyclohexène-1-carbaldéhyde [French] [ACD/IUPAC Name]
1-Cyclohexene-1-carboxaldehyde [ACD/Index Name]
215-315-0 [EINECS]
Cyclohex-1-ene-1-carbaldehyde
cyclohexene carbaldehyde
cyclohexenecarbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

467030_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 179.3±19.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 60.7±16.5 °C
Index of Refraction: 1.563
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.10
ACD/KOC (pH 5.5): 182.15
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.10
ACD/KOC (pH 7.4): 182.15
Polar Surface Area: 17 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 104.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  165 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2053
       log Kow used: 2.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L (20 deg C)
        Exper. Ref:  UNION CARBIDE (1974)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22130 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  UNION CARBIDE (1974)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-005  atm-m3/mole
   Group Method:   3.97E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -2.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9797
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8809
   Biowin6 (MITI Non-Linear Model):   0.9554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4051
 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):  240 Pa (1.8 mm Hg)
  Log Koa (Koawin est  ): 4.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-008 
       Octanol/air (Koa) model:  9.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-007 
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  7.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5477 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.490 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 7.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.67
      Log Koc:  1.514 

 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 = 0.854 (BCF = 7.148)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      16.55  hours
    Half-Life from Model Lake :      268.5  hours   (11.19 days)

 Removal In Wastewater Treatment:
    Total removal:               4.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.617           4.1          1000       
   Water     31.2            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 374 hr

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