ChemSpider 2D Image | N,N'-1,4-Butanediyldi(1-aziridinecarboxamide) | C10H18N4O2

N,N'-1,4-Butanediyldi(1-aziridinecarboxamide)

  • Molecular FormulaC10H18N4O2
  • Average mass226.275 Da
  • Monoisotopic mass226.142975 Da
  • ChemSpider ID21619

More details:

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

1-Aziridinecarboxamide, N,N'-1,4-butanediylbis- [ACD/Index Name]
6611-01-4 [RN]
N,N'-1,4-Butandiyldi(1-aziridincarboxamid) [German] [ACD/IUPAC Name]
N,N'-1,4-Butanediyldi(1-aziridinecarboxamide) [ACD/IUPAC Name]
N,N'-1,4-Butanediyldi(1-aziridinecarboxamide) [French] [ACD/IUPAC Name]
N,N'-Butane-1,4-diyldiaziridine-1-carboxamide
1-Aziridinecarboxamide, N,N'-(1,4-butanediyl)bis-
1-Aziridinecarboxamide, N,N'-tetramethylenebis-
N,N'-tetramethylenebis(1-aziridinecarboxamide)
N,N'-TETRAMETHYLENEBIS-(1-AZIRIDINECARBOXAMIDE)
More...

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

1720662 [DBID]
AI3-50838 [DBID]
AIDS018917 [DBID]
AIDS-018917 [DBID]
BRN 0229777 [DBID]
ENT-50838 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.5±21.8 °C
Index of Refraction: 1.589
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.12
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.12
Polar Surface Area: 64 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 173.2±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-008  (Modified Grain method)
    Subcooled liquid VP: 3.15E-006 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):  3486
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3439e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.712E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -17.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.4491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3155
   Biowin6 (MITI Non-Linear Model):   0.2071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4600
 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):  0.00042 Pa (3.15E-006 mm Hg)
  Log Koa (Koawin est  ): 17.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00714 
       Octanol/air (Koa) model:  4.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6232 E-12 cm3/molecule-sec
      Half-Life =     0.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.5
      Log Koc:  2.166 

 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: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+016  hours   (6.316E+014 days)
    Half-Life from Model Lake : 1.654E+017  hours   (6.89E+015 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       1.08e-012       15.4         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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