ChemSpider 2D Image | N-(4-Hydroxy-3,5-diisopropylphenyl)-3-methylbenzamide | C20H25NO2

N-(4-Hydroxy-3,5-diisopropylphenyl)-3-methylbenzamide

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID604224

More details:

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

Benzamide, N-[4-hydroxy-3,5-bis(1-methylethyl)phenyl]-3-methyl- [ACD/Index Name]
N-(4-Hydroxy-3,5-diisopropylphenyl)-3-methylbenzamid [German] [ACD/IUPAC Name]
N-(4-Hydroxy-3,5-diisopropylphenyl)-3-methylbenzamide [ACD/IUPAC Name]
N-(4-Hydroxy-3,5-diisopropylphényl)-3-méthylbenzamide [French] [ACD/IUPAC Name]
73338-07-5 [RN]
N-[3,5-bis(methylethyl)-4-hydroxyphenyl](3-methylphenyl)carboxamide
N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-3-methylbenzamide

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

ZINC00065440 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 378.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 183.0±27.9 °C
Index of Refraction: 1.593
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2000.76
ACD/KOC (pH 5.5): 8027.72
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1999.99
ACD/KOC (pH 7.4): 8024.61
Polar Surface Area: 49 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 283.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  1.577
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.080E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -10.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0893
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0764
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1168 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.421E+004
      Log Koc:  4.384 

 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 = 2.748 (BCF = 559.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+009  hours   (8.108E+007 days)
    Half-Life from Model Lake : 2.123E+010  hours   (8.845E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.000362        4.66         1000       
   Water     10.1            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.22            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement