ChemSpider 2D Image | (1S)-3-Cyclohexene-1-carboxylic acid | C7H10O2

(1S)-3-Cyclohexene-1-carboxylic acid

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID5472012
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1S)-3-Cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1S)-3-Cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
(S)-(-)-1,2,3,6-Tetrahydrobenzoic acid
(s)-(-)-3-cyclohexene-1-carboxylic acid
(S)-(-)-3-Cyclohexenecarboxylic acid
3-Cyclohexene-1-carboxylic acid, (1S)- [ACD/Index Name]
5708-19-0 [RN]
Acide (1S)-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
MFCD08275437 [MDL number]
(1R)-3-Cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 241.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.7±6.0 kJ/mol
Flash Point: 109.9±16.2 °C
Index of Refraction: 1.508
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 23.60
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 112.0±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0618  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  17 deg C
    BP  (exp database):  234.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3505
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19084 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 :   8.76E-007  atm-m3/mole
   Group Method:   7.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -4.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7602
   Biowin2 (Non-Linear Model)     :   0.8653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2850  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6020
   Biowin6 (MITI Non-Linear Model):   0.6582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5552
 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):  7.83 Pa (0.0587 mm Hg)
  Log Koa (Koawin est  ): 6.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  9.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  7.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8320 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8509  hours   (354.5 days)
    Half-Life from Model Lake : 9.291E+004  hours   (3871 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           1.03         1000       
   Water     30.6            208          1000       
   Soil      69.1            416          1000       
   Sediment  0.114           1.87e+003    0          
     Persistence Time: 274 hr




                    

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