ChemSpider 2D Image | tert-Butyl (E)-2-[4-(pyridin-2-yl)benzylidene]hydrazinecarboxylate | C17H19N3O2

tert-Butyl (E)-2-[4-(pyridin-2-yl)benzylidene]hydrazinecarboxylate

  • Molecular FormulaC17H19N3O2
  • Average mass297.352 Da
  • Monoisotopic mass297.147736 Da
  • ChemSpider ID8079951

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(2-Pyridinyl)benzylidène]hydrazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
198904-84-6 [RN]
2-Methyl-2-propanyl (2E)-2-[4-(2-pyridinyl)benzylidene]hydrazinecarboxylate
2-Methyl-2-propanyl-(2E)-2-[4-(2-pyridinyl)benzyliden]hydrazincarboxylat [German] [ACD/IUPAC Name]
8066968 [Beilstein]
Hydrazinecarboxylic acid, 2-[[4-(2-pyridinyl)phenyl]methylene]-, 1,1-dimethylethyl ester, (2E)- [ACD/Index Name]
T6NJ BR D1UNMVOX1&1&1 &&E Form [WLN]
tert-Butyl (2E)-2-[4-(pyridin-2-yl)benzylidene]hydrazinecarboxylate [ACD/IUPAC Name]
tert-butyl (E)-2-(4-(pyridin-2-yl)benzylidene)hydrazine-1-carboxylate
tert-Butyl (E)-2-[4-(pyridin-2-yl)benzylidene]hydrazinecarboxylate [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.559
    Molar Refractivity: 87.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 215.23
    ACD/KOC (pH 5.5): 1606.90
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 224.63
    ACD/KOC (pH 7.4): 1677.10
    Polar Surface Area: 64 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 39.7±7.0 dyne/cm
    Molar Volume: 269.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  13.83
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.290E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -10.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2675
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1158  (months      )
   Biowin4 (Primary Survey Model) :   3.2465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0812
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1738
 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):  0.000539 Pa (4.04E-006 mm Hg)
  Log Koa (Koawin est  ): 13.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00557 
       Octanol/air (Koa) model:  8.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8609 E-12 cm3/molecule-sec
      Half-Life =     1.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.409E+005
      Log Koc:  5.149 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.683E-005  L/mol-sec
  Kb Half-Life at pH 8:     818.450  years  
  Kb Half-Life at pH 7:    8184.498  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.972 (BCF = 93.82)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.023E+008  hours   (2.093E+007 days)
    Half-Life from Model Lake :  5.48E+009  hours   (2.283E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       26           1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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