ChemSpider 2D Image | 4-Amino-6,7-dimethyl-4-azatricyclo[4.3.0.0~3,7~]nonane-3-carboxamide | C11H19N3O

4-Amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide

  • Molecular FormulaC11H19N3O
  • Average mass209.288 Da
  • Monoisotopic mass209.152817 Da
  • ChemSpider ID2051325

More details:

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

1,4-Methanocyclopenta[c]pyrrole-1(2H)-carboxamide, 2-aminohexahydro-3a,6a-dimethyl- [ACD/Index Name]
4-Amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-3-carboxamid [German] [ACD/IUPAC Name]
4-Amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide [ACD/IUPAC Name]
4-Amino-6,7-diméthyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide [French] [ACD/IUPAC Name]
1212089-56-9 [RN]
2-AMINO-3A,6A-DIMETHYLHEXAHYDRO-1,4-METHANOCYCLOPENTA[C]PYRROLE-1(2H)-CAR+
2-amino-3a,6a-dimethylhexahydro-1,4-methanocyclopenta[c]pyrrole-1(2H)-carboxamide
2-amino-3a,6a-dimethyloctahydro-1,4-methanocyclopenta[c]pyrrole-1-carboxamide
4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.0,3,7]nonane-3-carboxamide
4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.0³,?]nonane-3-carboxamide
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    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±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.2±22.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.95
    ACD/LogD (pH 5.5): -1.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.58
    Polar Surface Area: 72 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 163.0±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-006  (Modified Grain method)
    Subcooled liquid VP: 8.36E-005 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):  1.452e+004
       log Kow used: -1.03 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.293E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3063
   Biowin2 (Non-Linear Model)     :   0.0801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0461  (months      )
   Biowin4 (Primary Survey Model) :   3.2909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1382
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3342
 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):  0.0111 Pa (8.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  0.00322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00963 
       Mackay model           :  0.0211 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3272 E-12 cm3/molecule-sec
      Half-Life =     0.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1675
      Log Koc:  3.224 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.868E+009  hours   (2.028E+008 days)
    Half-Life from Model Lake :  5.31E+010  hours   (2.213E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.05e-006       16.7         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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