ChemSpider 2D Image | ERK inhibitor III | C12H10N6O5

ERK inhibitor III

  • Molecular FormulaC12H10N6O5
  • Average mass318.245 Da
  • Monoisotopic mass318.071259 Da
  • ChemSpider ID4496294

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N'-nitro-2-{[5-(3-nitrophenyl)furan-2-yl]methylidene}hydrazinecarboximidamide
Carbonohydrazonic diamide, N-nitro-N''-[(1Z)-[5-(3-nitrophenyl)-2-furanyl]methylene]- [ACD/Index Name]
Diamide N-nitro-N''-{(Z)-[5-(3-nitrophényl)-2-furyl]méthylène}carbonohydrazonique [French] [ACD/IUPAC Name]
ERK inhibitor III
N-Nitro-N''-{(Z)-[5-(3-nitrophenyl)-2-furyl]methylen}carbonohydrazondiamid [German] [ACD/IUPAC Name]
N-Nitro-N''-{(Z)-[5-(3-nitrophenyl)-2-furyl]methylene}carbonohydrazonic diamide [ACD/IUPAC Name]
(E)-N``-NITRO-N-[(Z)-{[5-(3-NITROPHENYL)FURAN-2-YL]METHYLIDENE}AMINO]GUANIDINE
1-nitro-2-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
331656-92-9 [RN]
345616-52-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0049037.P001 [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: 564.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.0±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 76.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.72
ACD/KOC (pH 5.5): 190.05
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.71
ACD/KOC (pH 7.4): 189.89
Polar Surface Area: 168 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 77.7±7.0 dyne/cm
Molar Volume: 196.9±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-010  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  272.1
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -13.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2910
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3827
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0825
 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):  1.04E-005 Pa (7.79E-008 mm Hg)
  Log Koa (Koawin est  ): 15.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  470 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6174 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.614E+004
      Log Koc:  4.935 

 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 = 0.343 (BCF = 2.205)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.565E+012  hours   (1.485E+011 days)
    Half-Life from Model Lake : 3.889E+013  hours   (1.62E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.72e-008       3            1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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