ChemSpider 2D Image | 3-PHENYL-1-[(E)-(PYRIDIN-3-YLMETHYLIDENE)AMINO]UREA | C13H12N4O

3-PHENYL-1-[(E)-(PYRIDIN-3-YLMETHYLIDENE)AMINO]UREA

  • Molecular FormulaC13H12N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5265669

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Phenyl-2-(3-pyridinylmethylen)hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-N-Phenyl-2-(3-pyridinylmethylene)hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-N-Phényl-2-(3-pyridinylméthylène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
(2E)-N-Phenyl-2-(pyridin-3-ylmethylene)hydrazinecarboxamide
3-PHENYL-1-[(E)-(PYRIDIN-3-YLMETHYLIDENE)AMINO]UREA
3-PHENYL-1-[(E)-[(PYRIDIN-3-YL)METHYLIDENE]AMINO]UREA
Hydrazinecarboxamide, N-phenyl-2-(3-pyridinylmethylene)-, (2E)- [ACD/Index Name]
(2E)-N-phenyl-2-(pyridin-3-ylmethylidene)hydrazinecarboxamide
[((1E)-2-(3-pyridyl)-1-azavinyl)amino]-N-benzamide
1416356-98-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32324046 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-007  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  8409
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5404.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.241E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -11.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6067
   Biowin2 (Non-Linear Model)     :   0.4398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0281
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8695
 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):  0.000555 Pa (4.16E-006 mm Hg)
  Log Koa (Koawin est  ): 13.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00541 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4758 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4231
      Log Koc:  3.626 

 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 = 0.925 (BCF = 8.423)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.595E+010  hours   (6.646E+008 days)
    Half-Life from Model Lake :  1.74E+011  hours   (7.25E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       6.53e-007       5.52         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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