ChemSpider 2D Image | 4-tert-butyl-N-(2-isopropylphenyl)benzamide | C20H25NO

4-tert-butyl-N-(2-isopropylphenyl)benzamide

  • Molecular FormulaC20H25NO
  • Average mass295.419 Da
  • Monoisotopic mass295.193604 Da
  • ChemSpider ID1026380

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

4-tert-butyl-N-(2-isopropylphenyl)benzamide
Benzamide, 4-(1,1-dimethylethyl)-N-[2-(1-methylethyl)phenyl]- [ACD/Index Name]
N-(2-Isopropylphenyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(2-Isopropylphenyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(2-Isopropylphényl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-[2-(methylethyl)phenyl]carboxamide
303990-44-5 [RN]
4-tert-Butyl-N-(2-isopropyl-phenyl)-benzamide
4-tert-butyl-N-(2-propan-2-ylphenyl)benzamide
4-tert-butyl-N-[2-(propan-2-yl)phenyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11368913 [DBID]
BAS 00541430 [DBID]
EU-0035368 [DBID]
ZINC00994022 [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: 352.5±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 218.6±9.8 °C
    Index of Refraction: 1.569
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.65
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10477.81
    ACD/KOC (pH 5.5): 26260.24
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10477.81
    ACD/KOC (pH 7.4): 26260.24
    Polar Surface Area: 29 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 285.1±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-008  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  0.2612
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.006E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -6.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6878
   Biowin2 (Non-Linear Model)     :   0.5888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2051  (months      )
   Biowin4 (Primary Survey Model) :   3.4050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0855
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3087
 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):  0.000109 Pa (8.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6341 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.306E+004
      Log Koc:  4.116 

 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 = 3.537 (BCF = 3440)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+005  hours   (6829 days)
    Half-Life from Model Lake : 1.788E+006  hours   (7.451E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.0328          11.9         1000       
   Water     4.32            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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