ChemSpider 2D Image | MFCD00032300 | C19H23NO

MFCD00032300

  • Molecular FormulaC19H23NO
  • Average mass281.392 Da
  • Monoisotopic mass281.177979 Da
  • ChemSpider ID746267

More details:

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

13493-26-0 [RN]
Benzamide, N-(1,1-dimethylethyl)-2-methyl-N-(phenylmethyl)- [ACD/Index Name]
MFCD00032300
N-Benzyl-2-methyl-N-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-Benzyl-2-methyl-N-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-Benzyl-2-méthyl-N-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N-benzyl-N-(tert-butyl)-2-methylbenzamide
N-BENZYL-N-TERT-BUTYL-O-TOLUAMIDE
AC1LGYFX
AC1Q2ELY
More...

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

AO-365/40948681 [DBID]
ZINC00399325 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 434.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 195.9±16.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.66
    ACD/KOC (pH 5.5): 3087.98
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.66
    ACD/KOC (pH 7.4): 3087.98
    Polar Surface Area: 20 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 271.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-005 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):  3.058
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.391E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -7.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1302
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3245
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 11.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.0605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9525 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.724E+004
      Log Koc:  4.435 

 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 = 2.646 (BCF = 442.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.424E+005  hours   (1.843E+004 days)
    Half-Life from Model Lake : 4.826E+006  hours   (2.011E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.016           8.87         1000       
   Water     10.6            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.66            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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