ChemSpider 2D Image | (-)-propylenimine | C3H7N

(-)-propylenimine

  • Molecular FormulaC3H7N
  • Average mass57.094 Da
  • Monoisotopic mass57.057850 Da
  • ChemSpider ID162235

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-propylenimine
(2S)-2-Methylaziridin [German] [ACD/IUPAC Name]
(2S)-2-Methylaziridine [ACD/IUPAC Name]
(2S)-2-Méthylaziridine [French] [ACD/IUPAC Name]
(S)-2-Methyl aziridine
(S)-2-Methylaziridine
52340-20-2 [RN]
Aziridine, 2-methyl-, (2S)- [ACD/Index Name]
MFCD05863897 [MDL number]
(2R)-(+)-2-methylaziridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T7NRU400W8 [DBID]
UNII:T7NRU400W8 [DBID]
UNII-T7NRU400W8 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 66.5±0.0 °C at 760 mmHg
    Vapour Pressure: 151.2±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 30.8±3.0 kJ/mol
    Flash Point: -15.0±0.0 °C
    Index of Refraction: 1.413
    Molar Refractivity: 17.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.27
    ACD/LogD (pH 5.5): -2.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.53
    Polar Surface Area: 22 Å2
    Polarizability: 6.8±0.5 10-24cm3
    Surface Tension: 23.3±3.0 dyne/cm
    Molar Volume: 69.3±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  66.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  149  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -65 deg C
    BP  (exp database):  67 deg C
    VP  (exp database):  1.12E+02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: 0.13 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  HAM,GE (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.139e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  HAM,GE (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.42E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -3.463  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8742
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8086  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6081
   Biowin6 (MITI Non-Linear Model):   0.6725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8532
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.49E+004 Pa (112 mm Hg)
  Log Koa (Koawin est  ): 3.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-010 
       Octanol/air (Koa) model:  9.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-009 
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  7.69E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8248 E-12 cm3/molecule-sec
      Half-Life =     1.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.11
      Log Koc:  1.382 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      53.31  hours   (2.221 days)
    Half-Life from Model Lake :        645  hours   (26.87 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.96            37.6         1000       
   Water     46.6            360          1000       
   Soil      49.3            720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 337 hr

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