ChemSpider 2D Image | MFCD01111115 | C10H18O2

MFCD01111115

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID454035

More details:

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

1,2,2,3-Tetramethylcyclopentancarbonsäure [German] [ACD/IUPAC Name]
1,2,2,3-Tetramethylcyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide 1,2,2,3-tétraméthylcyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1,2,2,3-tetramethyl- [ACD/Index Name]
MFCD01111115
(+)-Campholic acid
(1R,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
1,2,2,3-tetramethylcyclopentanecarboxylic acid (en)
448188-10-1 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 248.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 120.5±13.1 °C
Index of Refraction: 1.450
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 28.23
ACD/KOC (pH 5.5): 257.52
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.50
Polar Surface Area: 37 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 177.8±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00349  (Modified Grain method)
    MP  (exp database):  106 deg C
    BP  (exp database):  254 deg C
    Subcooled liquid VP: 0.0217 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):  126.4
       log Kow used: 3.61 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  160 mg/L (19 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1074.3 mg/L
    Wat Sol (Exper. database match) =  160.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.185E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3713
   Biowin2 (Non-Linear Model)     :   0.0987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7633  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5756
   Biowin6 (MITI Non-Linear Model):   0.4911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1645
 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):  2.89 Pa (0.0217 mm Hg)
  Log Koa (Koawin est  ): 7.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-006 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-005 
       Mackay model           :  8.29E-005 
       Octanol/air (Koa) model:  0.000839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8762 E-12 cm3/molecule-sec
      Half-Life =     2.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.31
      Log Koc:  1.702 

 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: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      329.2  hours   (13.72 days)
    Half-Life from Model Lake :       3701  hours   (154.2 days)

 Removal In Wastewater Treatment:
    Total removal:              15.89  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.57  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.74            52.6         1000       
   Water     23.5            360          1000       
   Soil      72.5            720          1000       
   Sediment  1.31            3.24e+003    0          
     Persistence Time: 494 hr

Click to predict properties on the Chemicalize site


Advertisement