ChemSpider 2D Image | MFCD02342846 | C23H31NO

MFCD02342846

  • Molecular FormulaC23H31NO
  • Average mass337.498 Da
  • Monoisotopic mass337.240570 Da
  • ChemSpider ID4197383

More details:

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

181778-14-3 [RN]
4-tert-Butyl-N-(2,6-diisopropylphenyl)benzamide
Benzamide, N-[2,6-bis(1-methylethyl)phenyl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
MFCD02342846
N-(2,6-Diisopropylphenyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(2,6-Diisopropylphenyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(2,6-Diisopropylphényl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
4-(tert-Butyl)-N-(2,6-diisopropylphenyl)benzamide
SALOR-INT L449555-1EA

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

Density: 1.0±0.1 g/cm3
Boiling Point: 383.5±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 240.9±12.6 °C
Index of Refraction: 1.555
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35820.21
ACD/KOC (pH 5.5): 63303.59
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 35820.21
ACD/KOC (pH 7.4): 63303.59
Polar Surface Area: 29 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 335.1±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.02534
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.364E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7224
   Biowin2 (Non-Linear Model)     :   0.5838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0373  (months      )
   Biowin4 (Primary Survey Model) :   3.2757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0568
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4538
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9474 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.586E+004
      Log Koc:  4.819 

 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 = 4.226 (BCF = 1.683e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.039E+004  hours   (3766 days)
    Half-Life from Model Lake : 9.862E+005  hours   (4.109E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0512          9.53         1000       
   Water     1.92            1.44e+003    1000       
   Soil      38.8            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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