ChemSpider 2D Image | 1-(2-Aminoethyl)aziridine | C4H10N2

1-(2-Aminoethyl)aziridine

  • Molecular FormulaC4H10N2
  • Average mass86.136 Da
  • Monoisotopic mass86.084396 Da
  • ChemSpider ID88176

More details:






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

1-(2-Aminoethyl)aziridine
1-Aziridineethanamine [ACD/Index Name]
1-Aziridineethanamine (9CI)
2-(1-Aziridinyl)ethanamin [German] [ACD/IUPAC Name]
2-(1-Aziridinyl)ethanamine [ACD/IUPAC Name]
2-(1-Aziridinyl)éthanamine [French] [ACD/IUPAC Name]
Aziridine, 1- (2-aminoethyl)-
Aziridine, 1-(2-aminoethyl)-
N-(2-Aminoethyl)aziridine
(2-Aziridinylethyl)amine
More...

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

AI3-50413 [DBID]
NSC 145379 [DBID]
NSC145379 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 128.7±8.0 °C at 760 mmHg
Vapour Pressure: 10.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 28.5±13.6 °C
Index of Refraction: 1.512
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -4.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 85.6±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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.05 (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
       Aziridines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-009  atm-m3/mole
   Group Method:   2.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -7.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.6621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5426
   Biowin6 (MITI Non-Linear Model):   0.5614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2495
 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):  1.45E+003 Pa (10.9 mm Hg)
  Log Koa (Koawin est  ): 5.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-009 
       Octanol/air (Koa) model:  2.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-008 
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7954 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.49
      Log Koc:  1.686 

 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: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.074E+006  hours   (8.642E+004 days)
    Half-Life from Model Lake : 2.263E+007  hours   (9.427E+005 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       0.00612         5.26         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr




                    

Click to predict properties on the Chemicalize site






Advertisement