ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-[4-(pentyloxy)phenyl]benzamide | C22H29NO2

4-(2-Methyl-2-propanyl)-N-[4-(pentyloxy)phenyl]benzamide

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID1278629

More details:

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

4-(2-Methyl-2-propanyl)-N-[4-(pentyloxy)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-[4-(pentyloxy)phenyl]benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-[4-(pentyloxy)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1,1-dimethylethyl)-N-[4-(pentyloxy)phenyl]- [ACD/Index Name]
[4-(tert-butyl)phenyl]-N-(4-pentyloxyphenyl)carboxamide
299955-69-4 [RN]
4-tert-butyl-N-(4-pentoxyphenyl)benzamide
4-tert-butyl-N-[4-(pentyloxy)phenyl]benzamide
MFCD00372989

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

ZINC01781040 [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: 410.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.2±26.8 °C
    Index of Refraction: 1.556
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 6.29
    ACD/BCF (pH 5.5): 35657.13
    ACD/KOC (pH 5.5): 63097.22
    ACD/LogD (pH 7.4): 6.29
    ACD/BCF (pH 7.4): 35657.09
    ACD/KOC (pH 7.4): 63097.15
    Polar Surface Area: 38 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 325.0±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-010  (Modified Grain method)
    Subcooled liquid VP: 7.21E-008 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):  0.01487
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.707E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -7.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8525
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3567
   Biowin6 (MITI Non-Linear Model):   0.1289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1835
 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):  9.61E-006 Pa (7.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  46.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4248 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.134E+004
      Log Koc:  4.329 

 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 = 4.424 (BCF = 2.655e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+006  hours   (7.75E+004 days)
    Half-Life from Model Lake : 2.029E+007  hours   (8.454E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.0257          8.72         1000       
   Water     2.11            900          1000       
   Soil      39.8            1.8e+003     1000       
   Sediment  58              8.1e+003     0          
     Persistence Time: 3.64e+003 hr

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