ChemSpider 2D Image | 1-Cyclohexen-1-ylacetic acid | C8H12O2

1-Cyclohexen-1-ylacetic acid

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID78202

More details:

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

18294-87-6 [RN]
1-Cyclohexen-1-ylacetic acid [ACD/IUPAC Name]
1-Cyclohexen-1-ylessigsäure [German] [ACD/IUPAC Name]
1-Cyclohexene-1-acetic acid [ACD/Index Name]
1-Cyclohexenylacetic acid
2-(Cyclohex-1-en-1-yl)acetic acid
242-172-1 [EINECS]
2-Cyclohex-1-enylacetic acid
Acide 1-cyclohexén-1-ylacétique [French] [ACD/IUPAC Name]
Cyclohex-1-en-1-ylacetic acid
More...

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

MFCD00015482 [DBID]
AI3-28150 [DBID]
CCRIS 4693 [DBID]
NSC 14103 [DBID]
NSC14103 [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: 252.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.9±6.0 kJ/mol
Flash Point: 149.7±16.6 °C
Index of Refraction: 1.499
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 7.43
ACD/KOC (pH 5.5): 97.36
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.67
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 129.9±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00887  (Modified Grain method)
    Subcooled liquid VP: 0.017 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  908.3
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -4.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7535
   Biowin2 (Non-Linear Model)     :   0.8404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2540  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6108
   Biowin6 (MITI Non-Linear Model):   0.7345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4953
 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):  2.27 Pa (0.017 mm Hg)
  Log Koa (Koawin est  ): 7.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  2.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  0.000202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2442 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.377 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.18
      Log Koc:  1.418 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      507.2  hours   (21.13 days)
    Half-Life from Model Lake :       5632  hours   (234.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.17  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.98  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.091           0.519        1000       
   Water     28.7            208          1000       
   Soil      71              416          1000       
   Sediment  0.248           1.87e+003    0          
     Persistence Time: 274 hr

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