ChemSpider 2D Image | 4-[(1E)-3,3-Bis(2-chloroethyl)-1-triazen-1-yl]-4H-imidazole-5-carboxamide | C8H12Cl2N6O

4-[(1E)-3,3-Bis(2-chloroethyl)-1-triazen-1-yl]-4H-imidazole-5-carboxamide

  • Molecular FormulaC8H12Cl2N6O
  • Average mass279.126 Da
  • Monoisotopic mass278.044952 Da
  • ChemSpider ID4938580

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1E)-3,3-Bis(2-chlorethyl)-1-triazen-1-yl]-4H-imidazol-5-carboxamid [German] [ACD/IUPAC Name]
4-[(1E)-3,3-Bis(2-chloroethyl)-1-triazen-1-yl]-4H-imidazole-5-carboxamide [ACD/IUPAC Name]
4-[(1E)-3,3-Bis(2-chloroéthyl)-1-triazén-1-yl]-4H-imidazole-5-carboxamide [French] [ACD/IUPAC Name]
4H-Imidazole-5-carboxamide, 4-[(1E)-3,3-bis(2-chloroethyl)-1-triazen-1-yl]- [ACD/Index Name]
1H-Imidazole-4-carboxamide, 5-(3,3-bis(2-chloroethyl)-1-triazenyl)- (9CI)
5-(3,3-Bis(2-chlorethyl)-1-triazeno)-imidazole-4-carboxamide
5-(3,3-Bis(2-chloroethyl)-1-triazeno)imidazole-4-carboxamide
5034-77-5 [RN]
BIC
IC(HN2)T
More...

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

BRN 0808683 [DBID]
NCI-C01616 [DBID]
NSC-82196 [DBID]
SRI 2489 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 428.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.0±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 65.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.14
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 52.01
Polar Surface Area: 96 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 175.3±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  399.3
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -10.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6020
   Biowin2 (Non-Linear Model)     :   0.1225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1818  (months      )
   Biowin4 (Primary Survey Model) :   3.4492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2331
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4218
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  0.532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2110 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  773.2
      Log Koc:  2.888 

 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 = 0.750 (BCF = 5.626)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+009  hours   (4.761E+007 days)
    Half-Life from Model Lake : 1.247E+010  hours   (5.194E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.21e-005       16.9         1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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