ChemSpider 2D Image | Diethyl {2-(1-aziridinyl)-5-[(2-hydroxyethyl)amino]-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl}biscarbamate | C16H22N4O7

Diethyl {2-(1-aziridinyl)-5-[(2-hydroxyethyl)amino]-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl}biscarbamate

  • Molecular FormulaC16H22N4O7
  • Average mass382.368 Da
  • Monoisotopic mass382.148834 Da
  • ChemSpider ID2299970

More details:

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

{2-(1-Aziridinyl)-5-[(2-hydroxyéthyl)amino]-3,6-dioxo-1,4-cyclohexadiène-1,4-diyl}biscarbamate de diéthyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-[2-(1-aziridinyl)-5-[(2-hydroxyethyl)amino]-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl]bis-, diethyl ester [ACD/Index Name]
Diethyl {2-(1-aziridinyl)-5-[(2-hydroxyethyl)amino]-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl}biscarbamate [ACD/IUPAC Name]
Diethyl-{2-(1-aziridinyl)-5-[(2-hydroxyethyl)amino]-3,6-dioxo-1,4-cyclohexadien-1,4-diyl}biscarbamat [German] [ACD/IUPAC Name]
2-Aziridinyl-5-(2-hydroxyethylamino)-3,6-bis(C arboethoxyamino)-1,4-benzoquinone
77280-56-9 [RN]
Azq monoaminoalcohol
Azqmaa
Carbamic acid, (2-(1-aziridinyl)-5-((2-hydroxyethyl)amino)-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)bis-, diethyl ester
ethyl N-[2-(aziridin-1-yl)-4-(ethoxycarbonylamino)-5-(2-hydroxyethylamino)-3,6-dioxo-1-cyclohexa-1,4-dienyl]carbamate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 268.6±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.52
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.58
Polar Surface Area: 146 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 267.4±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-013  (Modified Grain method)
    Subcooled liquid VP: 3.41E-011 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):  5.15e+004
       log Kow used: -1.66 (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
       Esters
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -20.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8455
   Biowin2 (Non-Linear Model)     :   0.2136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1454  (months      )
   Biowin4 (Primary Survey Model) :   3.5236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0706
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0077
 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):  4.55E-009 Pa (3.41E-011 mm Hg)
  Log Koa (Koawin est  ): 19.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  660 
       Octanol/air (Koa) model:  3.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.6752 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.013E-004  L/mol-sec
  Kb Half-Life at pH 8:     216.751  years  
  Kb Half-Life at pH 7:    2167.514  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.328E+019  hours   (1.387E+018 days)
    Half-Life from Model Lake : 3.631E+020  hours   (1.513E+019 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       1.54e-011       2.29         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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