ChemSpider 2D Image | Cyclohexanepropionic acid | C9H16O2

Cyclohexanepropionic acid

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID62903

More details:






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

211-861-9 [EINECS]
3-Cyclohexanepropionic acid
3-Cyclohexylpropanoic acid [ACD/IUPAC Name]
3-Cyclohexylpropansäure [German] [ACD/IUPAC Name]
3-CYCLOHEXYLPROPIONIC ACID
701-97-3 [RN]
Acide 3-cyclohexylpropanoïque [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid [ACD/Index Name]
Cyclohexanepropionic acid
[701-97-3]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00001527 [DBID]
U36W9HNV6D [DBID]
161470_ALDRICH [DBID]
29540_FLUKA [DBID]
AI3-14244 [DBID]
AIDS017604 [DBID]
AIDS-017604 [DBID]
NCIOpen2_009355 [DBID]
NSC 404945 [DBID]
NSC 9808 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 276.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.7±6.0 kJ/mol
Flash Point: 131.5±9.8 °C
Index of Refraction: 1.469
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 15.04
ACD/KOC (pH 5.5): 144.96
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.33
Polar Surface Area: 37 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 155.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00646  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16 deg C
    BP  (exp database):  276.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  249
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2328.2 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 :   1.75E-006  atm-m3/mole
   Group Method:   4.55E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.333E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -4.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7459
   Biowin2 (Non-Linear Model)     :   0.8074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2185  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6384
   Biowin6 (MITI Non-Linear Model):   0.7431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5142
 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):  0.897 Pa (0.00673 mm Hg)
  Log Koa (Koawin est  ): 7.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-006 
       Octanol/air (Koa) model:  7.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.0006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4700 E-12 cm3/molecule-sec
      Half-Life =     0.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.29
      Log Koc:  1.684 

 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: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1610  hours   (67.07 days)
    Half-Life from Model Lake : 1.766E+004  hours   (736 days)

 Removal In Wastewater Treatment:
    Total removal:               9.90  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            19.1         1000       
   Water     23.3            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.749           3.24e+003    0          
     Persistence Time: 503 hr




                    

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