ChemSpider 2D Image | 1-[(Methoxycarbonyl)amino]cyclopentanecarboxylic acid | C8H13NO4

1-[(Methoxycarbonyl)amino]cyclopentanecarboxylic acid

  • Molecular FormulaC8H13NO4
  • Average mass187.193 Da
  • Monoisotopic mass187.084457 Da
  • ChemSpider ID199615

More details:

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

1-[(Methoxycarbonyl)amino]cyclopentancarbonsäure [German] [ACD/IUPAC Name]
1-[(Methoxycarbonyl)amino]cyclopentanecarboxylic acid [ACD/IUPAC Name]
6949-76-4 [RN]
Acide 1-[(méthoxycarbonyl)amino]cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-[(methoxycarbonyl)amino]- [ACD/Index Name]
1-((METHOXYCARBONYL)AMINO)CYCLOPENTANE-1-CARBOXYLIC ACID
1-((Methoxycarbonyl)amino)cyclopentanecarboxylic acid
1-[(methoxycarbonyl)amino]cyclopentane-1-carboxylic acid
854-12-6 [RN]
atoms 13 bonds 13
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC22848 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 359.4±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±6.0 kJ/mol
    Flash Point: 171.2±22.1 °C
    Index of Refraction: 1.506
    Molar Refractivity: 44.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.94
    ACD/LogD (pH 7.4): -2.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 48.8±5.0 dyne/cm
    Molar Volume: 148.7±5.0 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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000242  (Modified Grain method)
    Subcooled liquid VP: 0.00127 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):  1.943e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4289e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -9.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6267
   Biowin2 (Non-Linear Model)     :   0.5695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8913  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0034  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4399
   Biowin6 (MITI Non-Linear Model):   0.5099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1290
 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):  0.169 Pa (0.00127 mm Hg)
  Log Koa (Koawin est  ): 10.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-005 
       Octanol/air (Koa) model:  0.00302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00064 
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4902 E-12 cm3/molecule-sec
      Half-Life =     1.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.526E+007  hours   (1.886E+006 days)
    Half-Life from Model Lake : 4.937E+008  hours   (2.057E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000398        34.3         1000       
   Water     35              360          1000       
   Soil      65              720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 607 hr

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