ChemSpider 2D Image | (E)-Dacarbazine | C6H10N6O

(E)-Dacarbazine

  • Molecular FormulaC6H10N6O
  • Average mass182.183 Da
  • Monoisotopic mass182.091614 Da
  • ChemSpider ID10481959
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(E)-Dacarbazine
1H-Imidazole-4-carboxamide, 5- (3,3-dimethyl-1-triazenyl)-
1H-Imidazole-4-carboxamide, 5-[(1E)-3,3-dimethyl-1-triazen-1-yl]- [ACD/Index Name]
1H-imidazole-5-carboxamide, 4-[(1E)-3,3-dimethyl-1-triazenyl]-
3232
4-[(1E)-3,3-Dimethyl-1-triazen-1-yl]-1H-imidazol-5-carboxamid [German] [ACD/IUPAC Name]
4-[(1E)-3,3-Dimethyl-1-triazen-1-yl]-1H-imidazole-5-carboxamide [ACD/IUPAC Name]
4-[(1E)-3,3-Diméthyl-1-triazén-1-yl]-1H-imidazole-5-carboxamide [French] [ACD/IUPAC Name]
4342-03-4 [RN]
5-(3,3-Dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-52825 [DBID]
CCRIS 190 [DBID]
D2390_SIGMA [DBID]
DRG 0135 [DBID]
HSDB 3219 [DBID]
NCI-C04717 [DBID]
NSC 45388 [DBID]
NSC45388 [DBID]
NSC-45388 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Danger Biosynth W-106228
      GHS07; GHS08 Biosynth W-106228
      H312; H315; H319; H332; H335; H350 Biosynth W-106228
      L01AX04 Wikidata Q416975
      P201; P261; P280; P305+P351+P338; P308+P313 Biosynth W-106228
    • Drug Status:

      approved BIONET-Key Organics KS-5186
    • Compound Source:

      synthetic Microsource [01500218]
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-B0078
      Cell Cycle/DNA Damage; MedChem Express HY-B0078
      Dacarbazine(DTIC-Dome; DTIC) is an antineoplastic agent. MedChem Express http://www.medchemexpress.com/Dienogest.html, HY-B0078
      Dacarbazine(DTIC-Dome; DTIC) is an antineoplastic agent. It has significant activity against melanomas.;Target: Nucleoside antimetabolite/analogApproved: May 1975Dacarbazine (DTIC) is the only single-agent approved by the Food and Drug Administration for treating metastatic melanoma. With DTIC as single agent, an approximately 20% objective response rate can be achieved with median response duration of 5 to 6 months and complete response rates of 5% [1]. Dacarbazine (DTIC) has activity in advanced previously untreated pancreatic islet cell tumors [2]. In the intent-to-treat population, median survival time was 7.7 months for patients treated with temozolomide and 6.4 months for those treated with DTIC (hazards ratio, 1.18; 95% confidence interval [CI], 0.92 to 1.52). Median PFS time was significantly longer in the temozolomide-treated group (1.9 months) than in the DTIC-treated group (1.5 months) (P = .012; hazards ratio, 1.37; 95% CI, 1.07 to 1.75) [3]. MedChem Express HY-B0078
      Nucleoside antimetabolite/analog MedChem Express HY-B0078

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

Density: 1.5±0.1 g/cm3
Boiling Point: 456.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.7±31.5 °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: -0.28
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.96
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.34
Polar Surface Area: 100 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) =  -0.14
    Log Kow (Exper. database match) =  -0.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    MP  (exp database):  205 deg C
    Subcooled liquid VP: 9.36E-007 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):  4219
       log Kow used: -0.24 (expkow database)
       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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.648E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (exp database)
  Log Kaw used:  -14.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.961
      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)    :   0.3058
   Biowin6 (MITI Non-Linear Model):   0.1559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0136
 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):  0.000125 Pa (9.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  22.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5344 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (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 = 1.000 (BCF = 10)
       log Kow used: -0.24 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.132E+012  hours   (2.138E+011 days)
    Half-Life from Model Lake : 5.598E+013  hours   (2.333E+012 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       6.84e-009       14.6         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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