ChemSpider 2D Image | tert-Butyl 2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate | C17H21N3O2

tert-Butyl 2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate

  • Molecular FormulaC17H21N3O2
  • Average mass299.367 Da
  • Monoisotopic mass299.163391 Da
  • ChemSpider ID7972091

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

198904-85-7 [RN]
2-[4-(2-Pyridinyl)benzyl]hydrazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-[4-(2-pyridinyl)benzyl]hydrazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-[4-(2-pyridinyl)benzyl]hydrazincarboxylat [German] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate
tert-Butyl 2-[4-(pyridin-2-yl)benzyl]hydrazinecarboxylate
(tert-butoxy)-N-{[(4-(2-pyridyl)phenyl)methyl]amino}carboxamide
[198904-85-7] [RN]
1-Boc-2-[4-(2-pyridinyl)benzylidene]hydrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    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: 1.555
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 81.01
    ACD/KOC (pH 5.5): 779.41
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 91.92
    ACD/KOC (pH 7.4): 884.40
    Polar Surface Area: 63 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 267.9±3.0 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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  21.26
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.149E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -12.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2665
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1113  (months      )
   Biowin4 (Primary Survey Model) :   3.2436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5061
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1334
 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):  0.000409 Pa (3.07E-006 mm Hg)
  Log Koa (Koawin est  ): 15.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00733 
       Octanol/air (Koa) model:  1.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6577 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.058E+005
      Log Koc:  5.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.756E-008  L/mol-sec
  Kb Half-Life at pH 8: 3.251E+005  years  
  Kb Half-Life at pH 7: 3.251E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.793 (BCF = 62.12)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+011  hours   (6.126E+009 days)
    Half-Life from Model Lake : 1.604E+012  hours   (6.683E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       4.53e-008       3.22         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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