ChemSpider 2D Image | MFCD00032225 | C16H17NO

MFCD00032225

  • Molecular FormulaC16H17NO
  • Average mass239.312 Da
  • Monoisotopic mass239.131012 Da
  • ChemSpider ID271493

More details:

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

2',3'-DIMETHYL-2-PHENYLACETANILIDE
2-PHENYLACETO-2',3'-XYLIDIDE
Benzeneacetamide, N-(2,3-dimethylphenyl)- [ACD/Index Name]
MFCD00032225
N-(2,3-Dimethylphenyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-2-phenylacetamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-2-phénylacétamide [French] [ACD/IUPAC Name]
198283-47-5 [RN]
AC1L7A7H
AC1Q2NKV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41111672 [DBID]
BIM-0000091.P001 [DBID]
CBMicro_000132 [DBID]
NSC204798 [DBID]
ZINC00029270 [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: 418.7±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 253.7±7.8 °C
    Index of Refraction: 1.609
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 220.19
    ACD/KOC (pH 5.5): 1654.16
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 220.21
    ACD/KOC (pH 7.4): 1654.27
    Polar Surface Area: 29 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 215.8±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  38.15
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -7.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1359
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2198
   Biowin6 (MITI Non-Linear Model):   0.1144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1424
 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):  0.000525 Pa (3.94E-006 mm Hg)
  Log Koa (Koawin est  ): 10.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00571 
       Octanol/air (Koa) model:  0.0216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5532 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4390
      Log Koc:  3.642 

 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 = 1.871 (BCF = 74.27)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.492E+006  hours   (6.217E+004 days)
    Half-Life from Model Lake : 1.628E+007  hours   (6.783E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00555         5.64         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.598           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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