ChemSpider 2D Image | 3-(2-Chloroethyl)-N,N-dimethyl-4-oxo-3,4-dihydroimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide | C9H11ClN6O2

3-(2-Chloroethyl)-N,N-dimethyl-4-oxo-3,4-dihydroimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide

  • Molecular FormulaC9H11ClN6O2
  • Average mass270.676 Da
  • Monoisotopic mass270.063202 Da
  • ChemSpider ID114079

More details:






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

3-(2-Chlorethyl)-N,N-dimethyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazin-8-carboxamid [German] [ACD/IUPAC Name]
3-(2-Chloroethyl)-N,N-dimethyl-4-oxo-3,4-dihydroimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide
3-(2-Chloroethyl)-N,N-dimethyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide [ACD/IUPAC Name]
3-(2-Chloroéthyl)-N,N-diméthyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tétrazine-8-carboxamide [French] [ACD/IUPAC Name]
Imidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide, 3-(2-chloroethyl)-3,4-dihydro-N,N-dimethyl-4-oxo-
Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide, 3-(2-chloroethyl)-3,4-dihydro-N,N-dimethyl-4-oxo- [ACD/Index Name]
3-(2-Chloro-ethyl)-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid dimethylamide
8-(N,N-Dimethyl)mitozolomide
85623-00-3 [RN]
8-Nndmm

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

Density: 1.6±0.1 g/cm3
Boiling Point: 492.3±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.6±30.4 °C
Index of Refraction: 1.707
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.83
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.83
Polar Surface Area: 83 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 64.3±7.0 dyne/cm
Molar Volume: 169.2±7.0 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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-010  (Modified Grain method)
    Subcooled liquid VP: 3.21E-008 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):  1045
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4513e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7174
   Biowin2 (Non-Linear Model)     :   0.5009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0510
 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):  4.28E-006 Pa (3.21E-008 mm Hg)
  Log Koa (Koawin est  ): 10.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.00857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9351 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (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]:
    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: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.351E+009  hours   (2.23E+008 days)
    Half-Life from Model Lake : 5.838E+010  hours   (2.432E+009 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       9.94e-005       8.3          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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