ChemSpider 2D Image | (2S)-Cyclopentyl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acetate | C12H20NO4

(2S)-Cyclopentyl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acetate

  • Molecular FormulaC12H20NO4
  • Average mass242.292 Da
  • Monoisotopic mass242.139786 Da
  • ChemSpider ID5383688

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-Cyclopentyl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acetat [German] [ACD/IUPAC Name]
(2S)-Cyclopentyl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acetate [ACD/IUPAC Name]
(2S)-Cyclopentyl({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)acétate [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, ion(1-), (αS)- [ACD/Index Name]

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

ZINC02567259 [DBID]

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

Density:
Boiling Point: 393.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.6±6.0 kJ/mol
Flash Point: 191.8±23.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.09
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000166 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):  276.5
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8900.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -8.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6000
   Biowin2 (Non-Linear Model)     :   0.3736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7673  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2355
   Biowin6 (MITI Non-Linear Model):   0.1455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1565
 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):  0.0221 Pa (0.000166 mm Hg)
  Log Koa (Koawin est  ): 11.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.0646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00487 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0721 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0078 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.64
      Log Koc:  1.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+007  hours   (6.944E+005 days)
    Half-Life from Model Lake : 1.818E+008  hours   (7.575E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.000979        11.1         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.193           3.24e+003    0          
     Persistence Time: 766 hr

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