ChemSpider 2D Image | 2,5-Bis(1-aziridinyl)-3,6-bis(ethylamino)-1,4-benzoquinone | C14H20N4O2

2,5-Bis(1-aziridinyl)-3,6-bis(ethylamino)-1,4-benzoquinone

  • Molecular FormulaC14H20N4O2
  • Average mass276.334 Da
  • Monoisotopic mass276.158630 Da
  • ChemSpider ID276592

More details:

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

2,5-Bis(1-aziridinyl)-3,6-bis(ethylamino)-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Bis(1-aziridinyl)-3,6-bis(ethylamino)-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Bis(1-aziridinyl)-3,6-bis(éthylamino)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1-aziridinyl)-3,6-bis(ethylamino)- [ACD/Index Name]
2,5-bis(aziridin-1-yl)-3,6-bis(ethylamino)cyclohexa-2,5-diene-1,4-dione
2,5-Cyclohexadiene-1,4-dione, 2,5-bis (1-aziridinyl)-3, 6-bis(ethylamino)-
2,5-Diaziridinyl-3,6-bis(ethylamino)-1, 4-benzoquinone
2,5-Diaziridinyl-3,6-bis(ethylamino)-1,4-benzoquinone
59886-53-2 [RN]

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

NSC224066 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.8±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 74.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.53
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.73
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.76
Polar Surface Area: 64 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 211.7±5.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  5693
       log Kow used: 1.73 (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
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.103E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -15.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5268
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0828  (months      )
   Biowin4 (Primary Survey Model) :   2.9152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3300
 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):  0.00038 Pa (2.85E-006 mm Hg)
  Log Koa (Koawin est  ): 16.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00789 
       Octanol/air (Koa) model:  2.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.2637 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.6
      Log Koc:  2.036 

 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 = 0.633 (BCF = 4.295)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.121E+013  hours   (2.551E+012 days)
    Half-Life from Model Lake : 6.678E+014  hours   (2.782E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.8e-010        1.51         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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