ChemSpider 2D Image | MFCD01072687 | C18H21NO

MFCD01072687

  • Molecular FormulaC18H21NO
  • Average mass267.365 Da
  • Monoisotopic mass267.162323 Da
  • ChemSpider ID708386

More details:






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

101927-55-3 [RN]
Benzamide, 4-(1,1-dimethylethyl)-N-(phenylmethyl)- [ACD/Index Name]
MFCD01072687
N-Benzyl-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-Benzyl-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-Benzyl-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N-benzyl-4-tert-butylbenzamide
[4-(tert-butyl)phenyl]-N-benzylcarboxamide
AC1LFV36
AGN-PC-0JHX1Y
More...

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

AG-690/11152190 [DBID]
BAS 03214023 [DBID]
ZINC00320434 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 264.8±10.6 °C
Index of Refraction: 1.557
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1264.48
ACD/KOC (pH 5.5): 5780.25
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1264.48
ACD/KOC (pH 7.4): 5780.25
Polar Surface Area: 29 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 257.2±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  1.443
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7746
   Biowin2 (Non-Linear Model)     :   0.8786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1304
   Biowin6 (MITI Non-Linear Model):   0.0525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9528
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 12.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5923 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.148E+004
      Log Koc:  4.332 

 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 = 3.012 (BCF = 1029)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.479E+005  hours   (3.949E+004 days)
    Half-Life from Model Lake : 1.034E+007  hours   (4.309E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.00946         13.8         1000       
   Water     9.04            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 2.1e+003 hr




                    

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