ChemSpider 2D Image | (1R,3S)-3-Isopropyl-1-methylcyclopentanecarboxylic acid | C10H18O2

(1R,3S)-3-Isopropyl-1-methylcyclopentanecarboxylic acid

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID66238

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3S)-1-methyl-3-propan-2-ylcyclopentane-1-carboxylic acid
(1R,3S)-3-Isopropyl-1-methylcyclopentancarbonsäure [German] [ACD/IUPAC Name]
(1R,3S)-3-Isopropyl-1-methylcyclopentanecarboxylic acid [ACD/IUPAC Name]
512-77-6 [RN]
Acide (1R,3S)-3-isopropyl-1-méthylcyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-methyl-3-(1-methylethyl)-, (1R,3S)- [ACD/Index Name]
3-Isopropyl-1-methylcyclopentanecarboxylic acid [ACD/IUPAC Name]
Cis-3-isopropyl-1-methylcyclopentanecarboxylic acid
Cyclopentanecarboxylic acid, 1-methyl-3- (1-methylethyl)-, cis-
Cyclopentanecarboxylic acid, 1-methyl-3-(1-methylethyl)-, (1R,3S)-rel-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS017606 [DBID]
AIDS-017606 [DBID]
NSC 8973 [DBID]
NSC8973 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 257.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.4±6.0 kJ/mol
Flash Point: 124.1±13.1 °C
Index of Refraction: 1.468
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 48.93
ACD/KOC (pH 5.5): 373.51
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.40
Polar Surface Area: 37 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 171.5±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00688  (Modified Grain method)
    Subcooled liquid VP: 0.0149 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):  117.4
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1175.9 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 :   2.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5553
   Biowin2 (Non-Linear Model)     :   0.3801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9754  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8342  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4766
   Biowin6 (MITI Non-Linear Model):   0.4214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0365
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 7.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.00092 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4315 E-12 cm3/molecule-sec
      Half-Life =     1.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.27
      Log Koc:  1.773 

 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: 3.65 (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:              17.02  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.69  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       2.01            30.5         1000       
   Water     23.7            360          1000       
   Soil      72.9            720          1000       
   Sediment  1.43            3.24e+003    0          
     Persistence Time: 486 hr

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