ChemSpider 2D Image | Dacarbazine | C6H10N6O

Dacarbazine

  • Molecular FormulaC6H10N6O
  • Average mass182.183 Da
  • Monoisotopic mass182.091614 Da
  • ChemSpider ID4510132
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-(3,3-Dimethyltriazanyliden)-4H-imidazol-5-carboxamid [German] [ACD/IUPAC Name]
(4E)-4-(3,3-Dimethyltriazanylidene)-4H-imidazole-5-carboxamide [ACD/IUPAC Name]
(4E)-4-(3,3-Diméthyltriazanylidène)-4H-imidazole-5-carboxamide [French] [ACD/IUPAC Name]
4H-Imidazole-5-carboxamide, 4-(3,3-dimethyltriazanylidene)-, (4E)- [ACD/Index Name]
Dacarbazine [INN] [Wiki]
(5E)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide
(Dimethyltriazeno)imidazolecarboxamide
1H-Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)-
37626-23-6 [RN]
4-(3,3-Dimethyl-1-triazeno)imidazole-5-carboxamide
More...

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

AI3-52825 [DBID]
CCRIS 190 [DBID]
DRG-0135 [DBID]
HSDB 3219 [DBID]
NCI-C04717 [DBID]
NSC 45388 [DBID]
NSC-45388 [DBID]
Prestwick_904 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      H312 H315 H319 H332 H335 H350 LKT Labs [D0011]
      L01AX04 Wikidata Q416975
      None LKT Labs [D0011]
      R45;R46;R20/21/22;R36/37/38 LKT Labs [D0011]
      T LKT Labs [D0011]
    • Target Organs:

      DNA Synthesis inhibitor TargetMol [T1120]
    • Bio Activity:

      DNA Damage/DNA Repair TargetMol [T1120]
      DNA polymerase beta TargetMol [T1120]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 302.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 136.8±23.2 °C
Index of Refraction: 1.678
Molar Refractivity: 46.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.30
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.27
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.63
Polar Surface Area: 95 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 122.6±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) =  -1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-006  (Modified Grain method)
    Subcooled liquid VP: 5.16E-005 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):  6.622e+004
       log Kow used: -1.64 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.847E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.64  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8710
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0629
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1485
 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):  0.00688 Pa (5.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000436 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0155 
       Mackay model           :  0.0337 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.7712 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  648.9
      Log Koc:  2.812 

 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: -1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.317E+011  hours   (3.049E+010 days)
    Half-Life from Model Lake : 7.983E+012  hours   (3.326E+011 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-008       3.73         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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