ChemSpider 2D Image | 1-Aminocyclopentanecarboxamide | C6H12N2O

1-Aminocyclopentanecarboxamide

  • Molecular FormulaC6H12N2O
  • Average mass128.172 Da
  • Monoisotopic mass128.094955 Da
  • ChemSpider ID9291218

More details:

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

17193-28-1 [RN]
1-Aminocyclopentancarboxamid [German] [ACD/IUPAC Name]
1-Aminocyclopentane-1-carboxamide
1-Aminocyclopentanecarboxamide [ACD/IUPAC Name]
1-Aminocyclopentanecarboxamide [French] [ACD/IUPAC Name]
422-950-9 [EINECS]
Cyclopentanecarboxamide, 1-amino- [ACD/Index Name]
MFCD01735313 [MDL number]
[17193-28-1] [RN]
1-Amino-1-cyclopentancarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 301.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.1±22.1 °C
Index of Refraction: 1.524
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -3.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.63
Polar Surface Area: 69 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 113.1±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000469  (Modified Grain method)
    Subcooled liquid VP: 0.0027 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):  1.205e+004
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.564E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -8.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6373
   Biowin6 (MITI Non-Linear Model):   0.6839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3688
 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):  0.36 Pa (0.0027 mm Hg)
  Log Koa (Koawin est  ): 8.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  6.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000301 
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.00493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5436 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+007  hours   (8.796E+005 days)
    Half-Life from Model Lake : 2.303E+008  hours   (9.596E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000439        8.4          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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