ChemSpider 2D Image | N-(2,6-Diisopropylphenyl)-3,4,5-trimethoxybenzamide | C22H29NO4

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

  • Molecular FormulaC22H29NO4
  • Average mass371.470 Da
  • Monoisotopic mass371.209656 Da
  • ChemSpider ID1001892

More details:

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

benzamide, N-[2,6-bis(1-methylethyl)phenyl]-3,4,5-trimethoxy-
N-(2,6-Diisopropylphenyl)-3,4,5-trimethoxybenzamide
303117-45-5 [RN]
AGN-PC-0K1QDJ
AKOS000927645
F3095-4202
MCULE-9690384063
MolPort-000-652-869
N-[2,6-bis(methylethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide
N-[2,6-bis(propan-2-yl)phenyl]-3,4,5-trimethoxybenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031638.P001 [DBID]
CBMicro_031600 [DBID]
ZINC00946416 [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: 433.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 216.0±28.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 559.56
    ACD/KOC (pH 5.5): 3224.87
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 559.56
    ACD/KOC (pH 7.4): 3224.85
    Polar Surface Area: 57 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 340.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  1.764
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.376E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -10.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2859
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0000  (months      )
   Biowin4 (Primary Survey Model) :   3.6115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3438
   Biowin6 (MITI Non-Linear Model):   0.1108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3946
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  62.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4873 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.525E+004
      Log Koc:  4.183 

 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 = 2.379 (BCF = 239.5)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+009  hours   (4.913E+007 days)
    Half-Life from Model Lake : 1.286E+010  hours   (5.36E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000277        2.3          1000       
   Water     8.51            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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