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ChemSpider 2D Image | 2-Methyl-1-aziridinamine | C3H8N2

2-Methyl-1-aziridinamine

  • Molecular FormulaC3H8N2
  • Average mass72.109 Da
  • Monoisotopic mass72.068748 Da
  • ChemSpider ID249751

More details:

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

1-Aziridinamine, 2-methyl- [ACD/Index Name]
2-Methyl-1-aziridinamin [German] [ACD/IUPAC Name]
2-Methyl-1-aziridinamine [ACD/IUPAC Name]
2-Méthyl-1-aziridinamine [French] [ACD/IUPAC Name]
1-amino-2-methylaziridine
2-methylaziridin-1-amine
32348-22-4 [RN]
32587-10-3 [RN]

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

NSC138372 [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: 66.7±9.0 °C at 760 mmHg
Vapour Pressure: 149.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.9±3.0 kJ/mol
Flash Point: -1.8±6.7 °C
Index of Refraction: 1.498
Molar Refractivity: 21.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -2.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.24
Polar Surface Area: 29 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 71.9±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  44.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.711e+005
       log Kow used: -0.89 (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 :   4.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.488E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -5.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7132
   Biowin2 (Non-Linear Model)     :   0.8792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0398  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1572
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6759
 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):  5.67E+003 Pa (42.5 mm Hg)
  Log Koa (Koawin est  ): 4.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E-010 
       Octanol/air (Koa) model:  1.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.91E-008 
       Mackay model           :  4.24E-008 
       Octanol/air (Koa) model:  1.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8248 E-12 cm3/molecule-sec
      Half-Life =    12.968 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.07E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.86
      Log Koc:  1.601 

 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+004  hours   (509 days)
    Half-Life from Model Lake : 1.333E+005  hours   (5556 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       0.875           311          1000       
   Water     39.7            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0728          3.24e+003    0          
     Persistence Time: 543 hr

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