ChemSpider 2D Image | MFCD00026180 | C9H12N2O

MFCD00026180

  • Molecular FormulaC9H12N2O
  • Average mass164.204 Da
  • Monoisotopic mass164.094955 Da
  • ChemSpider ID84149

More details:

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

38604-70-5 [RN]
Acetic acid, 1-methyl-2-phenylhydrazide [ACD/Index Name]
MFCD00026180
N-Methyl-N-Acetyl-N'-Phenylhydrazine
N-Methyl-N'-phenylacetohydrazid [German] [ACD/IUPAC Name]
N-Methyl-N'-phenylacetohydrazide [ACD/IUPAC Name]
N-Méthyl-N'-phénylacétohydrazide [French] [ACD/IUPAC Name]
2-acetyl-2-methyl-1-phenylhydrazine
ACETIC ACID (1-METHYL-2-PHENYL)-HYDRAZIDE
ACETIC ACID(1-METHYL-2-PHENYL)HYDRAZIDE
More...

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

NSC 159110 [DBID]
NSC159110 [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: 241.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.6±22.6 °C
Index of Refraction: 1.583
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.96
ACD/KOC (pH 5.5): 124.85
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.96
ACD/KOC (pH 7.4): 124.85
Polar Surface Area: 32 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 146.3±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) =  0.55
    Log Kow (Exper. database match) =  1.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.00306 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):  4980
       log Kow used: 1.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9755e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.469E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (exp database)
  Log Kaw used:  -8.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.9224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1074
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  0.408 Pa (0.00306 mm Hg)
  Log Koa (Koawin est  ): 9.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  0.00217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000266 
       Mackay model           :  0.000588 
       Octanol/air (Koa) model:  0.148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3176 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.3
      Log Koc:  1.941 

 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 = 0.309 (BCF = 2.036)
       log Kow used: 1.31 (expkow database)

 Volatilization from Water:
    Henry LC:  5.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.326E+007  hours   (5.523E+005 days)
    Half-Life from Model Lake : 1.446E+008  hours   (6.025E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00122         4.4          1000       
   Water     31.5            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 632 hr

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