ChemSpider 2D Image | Ethyl 4-hydrazinobenzoate | C9H12N2O2

Ethyl 4-hydrazinobenzoate

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID693575

More details:






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

14685-90-6 [RN]
4-Hydrazinobenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydrazinyl-, ethyl ester [ACD/Index Name]
Ethyl 4-hydrazinobenzoate [ACD/IUPAC Name]
Ethyl-4-hydrazinobenzoat [German] [ACD/IUPAC Name]
Ethyl-4-hydrazinylbenzoate
3-HYDRAZINO-BENZOIC ACID ETHYL ESTER
4-Hydrazinobenzoic acid ethyl ester
4-Hydrazino-benzoic acid ethyl ester
4-hydrazinyl-benzoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00294814 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 329.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 153.3±23.2 °C
Index of Refraction: 1.596
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.54
ACD/KOC (pH 5.5): 171.20
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.26
ACD/KOC (pH 7.4): 184.18
Polar Surface Area: 64 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 150.5±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000778  (Modified Grain method)
    Subcooled liquid VP: 0.00281 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):  2788
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8259e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.617E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -8.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9411  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8167  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2295
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  0.375 Pa (0.00281 mm Hg)
  Log Koa (Koawin est  ): 10.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-006 
       Octanol/air (Koa) model:  0.00292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000289 
       Mackay model           :  0.00064 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4515 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.78
      Log Koc:  1.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.642E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.312  years  
  Kb Half-Life at pH 7:      83.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.467 (BCF = 2.932)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+007  hours   (4.816E+005 days)
    Half-Life from Model Lake : 1.261E+008  hours   (5.254E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00142         16.6         1000       
   Water     28.9            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 654 hr




                    

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