ChemSpider 2D Image | 4-tert-Butyl-N-(4-isopropylbenzyl)benzamide | C21H27NO

4-tert-Butyl-N-(4-isopropylbenzyl)benzamide

  • Molecular FormulaC21H27NO
  • Average mass309.445 Da
  • Monoisotopic mass309.209259 Da
  • ChemSpider ID1043200

More details:






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

4-tert-Butyl-N-(4-isopropylbenzyl)benzamide
Benzamide, 4-(1,1-dimethylethyl)-N-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
N-(4-Isopropylbenzyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-{[4-(methylethyl)phenyl]methyl}carboxamide
328016-83-7 [RN]
4-tert-Butyl-N-(4-isopropyl-benzyl)-benzamide
4-TERT-BUTYL-N-[(4-ISOPROPYLPHENYL)METHYL]BENZAMIDE
4-tert-butyl-N-[(4-propan-2-ylphenyl)methyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00395043 [DBID]
EU-0050817 [DBID]
ZINC01049815 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 463.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 285.7±10.6 °C
Index of Refraction: 1.544
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7505.75
ACD/KOC (pH 5.5): 20682.24
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7505.75
ACD/KOC (pH 7.4): 20682.24
Polar Surface Area: 29 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 307.2±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-009  (Modified Grain method)
    Subcooled liquid VP: 4.21E-007 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):  0.04709
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.359E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -7.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6811
   Biowin2 (Non-Linear Model)     :   0.5398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1741  (months      )
   Biowin4 (Primary Survey Model) :   3.3847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0119
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3160
 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):  5.61E-005 Pa (4.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  5.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8522 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+005
      Log Koc:  5.026 

 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 = 4.134 (BCF = 1.36e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.228E+005  hours   (2.178E+004 days)
    Half-Life from Model Lake : 5.704E+006  hours   (2.377E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.0143          11.7         1000       
   Water     1.91            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.38e+003 hr




                    

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