ChemSpider 2D Image | 2403 | C15H16N2O

2403

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID64728

More details:






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

1-(a-Methylbenzyl)-2-benzoylhydrazine
1-(Benzoyl)-2-(a-methylbenzyl)hydrazine
231-619-6 [EINECS]
2403
7654-03-7 [RN]
benmoxin
BENMOXIN, (R)-
BENMOXIN, (S)-
Benmoxine
Benzoic acid, 2-(1-phenylethyl)hydrazide [ACD/Index Name]
More...

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

4728M5V8YD [DBID]
6809153Y60 [DBID]
BRN 0749268 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 353.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 127.6±23.3 °C
Index of Refraction: 1.585
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.95
ACD/KOC (pH 5.5): 735.30
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.99
ACD/KOC (pH 7.4): 735.73
Polar Surface Area: 41 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 216.6±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-007  (Modified Grain method)
    MP  (exp database):  93.5 deg C
    Subcooled liquid VP: 3.31E-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):  78.38
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.9606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3029
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2717
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  2.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1127 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9180
      Log Koc:  3.963 

 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 = 1.584 (BCF = 38.37)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.163E+008  hours   (1.735E+007 days)
    Half-Life from Model Lake : 4.542E+009  hours   (1.892E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       1.77e-005       2.76         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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