ChemSpider 2D Image | N-(2,6-Diisopropylphenyl)-3,4,5-triethoxybenzamide | C25H35NO4

N-(2,6-Diisopropylphenyl)-3,4,5-triethoxybenzamide

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID1277398

More details:






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

Benzamide, N-[2,6-bis(1-methylethyl)phenyl]-3,4,5-triethoxy- [ACD/Index Name]
N-(2,6-Diisopropylphenyl)-3,4,5-triethoxybenzamid [German] [ACD/IUPAC Name]
N-(2,6-Diisopropylphenyl)-3,4,5-triethoxybenzamide [ACD/IUPAC Name]
N-(2,6-Diisopropylphényl)-3,4,5-triéthoxybenzamide [French] [ACD/IUPAC Name]
C25H35NO4
N-[2,6-bis(methylethyl)phenyl](3,4,5-triethoxyphenyl)carboxamide
N-[2,6-di(propan-2-yl)phenyl]-3,4,5-triethoxybenzamide

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

ZINC01778338 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.9±28.7 °C
Index of Refraction: 1.544
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14879.34
ACD/KOC (pH 5.5): 33753.80
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14879.29
ACD/KOC (pH 7.4): 33753.69
Polar Surface Area: 57 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 390.0±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-011  (Modified Grain method)
    Subcooled liquid VP: 2.65E-009 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):  0.05351
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -10.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2659
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9070  (months      )
   Biowin4 (Primary Survey Model) :   3.5508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3668
   Biowin6 (MITI Non-Linear Model):   0.1182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3167
 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):  3.53E-007 Pa (2.65E-009 mm Hg)
  Log Koa (Koawin est  ): 15.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49 
       Octanol/air (Koa) model:  791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5187 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.567E+004
      Log Koc:  4.981 

 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 = 3.514 (BCF = 3263)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.315E+008  hours   (2.215E+007 days)
    Half-Life from Model Lake : 5.799E+009  hours   (2.416E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00329         2.01         1000       
   Water     4.32            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  34.9            1.3e+004     0          
     Persistence Time: 4.04e+003 hr




                    

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