ChemSpider 2D Image | 3-Phenylpropanehydrazide | C9H12N2O

3-Phenylpropanehydrazide

  • Molecular FormulaC9H12N2O
  • Average mass164.204 Da
  • Monoisotopic mass164.094955 Da
  • ChemSpider ID218328

More details:

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

3538-68-9 [RN]
3-Phenylpropanehydrazide [ACD/IUPAC Name]
3-Phénylpropanehydrazide [French] [ACD/IUPAC Name]
3-Phenylpropanhydrazid [German] [ACD/IUPAC Name]
3-phenylpropanohydrazide
Benzenepropanoic acid, hydrazide [ACD/Index Name]
Benzenepropanoicacid, hydrazide
(2S,3R)-2-Acetamido-3-(tert-butoxy)butanoic acid
[3538-68-9] [RN]
3-​phenyl-​propionic acid hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00157933 [DBID]
NCIOpen2_000222 [DBID]
NSC67600 [DBID]
TimTec1_000994 [DBID]
ZINC00010572 [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: 373.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.9±22.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 47.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.86
    ACD/KOC (pH 5.5): 54.15
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.87
    ACD/KOC (pH 7.4): 54.46
    Polar Surface Area: 55 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 148.4±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  1.741e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -9.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.9549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1145
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 10.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.00561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8493 E-12 cm3/molecule-sec
      Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  812.7
      Log Koc:  2.910 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+008  hours   (6.24E+006 days)
    Half-Life from Model Lake : 1.634E+009  hours   (6.807E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000116        17.3         1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

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