ChemSpider 2D Image | 3,4,5-Triethoxy-N-(6-methyl-2-heptanyl)benzamide | C21H35NO4

3,4,5-Triethoxy-N-(6-methyl-2-heptanyl)benzamide

  • Molecular FormulaC21H35NO4
  • Average mass365.507 Da
  • Monoisotopic mass365.256622 Da
  • ChemSpider ID2189021

More details:

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

3,4,5-Triethoxy-N-(6-methyl-2-heptanyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-(6-methyl-2-heptanyl)benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-(6-méthyl-2-heptanyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-(1,5-dimethylhexyl)-3,4,5-triethoxy- [ACD/Index Name]
3,4,5-triethoxy-N-(6-methylheptan-2-yl)benzamide
432524-80-6 [RN]
MFCD03144208
N-(1,5-dimethylhexyl)-3,4,5-triethoxybenzamide
N-(1,5-Dimethyl-hexyl)-3,4,5-triethoxy-benzamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 441.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 220.8±28.7 °C
    Index of Refraction: 1.489
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 952.16
    ACD/KOC (pH 5.5): 4718.04
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 952.16
    ACD/KOC (pH 7.4): 4718.04
    Polar Surface Area: 57 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 367.6±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  0.1044
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.666E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1794
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1629  (months      )
   Biowin4 (Primary Survey Model) :   3.7572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5511
   Biowin6 (MITI Non-Linear Model):   0.3922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0418
 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):  1.24E-005 Pa (9.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3997 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): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.147E+004
      Log Koc:  4.618 

 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 = 3.519 (BCF = 3302)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.546E+007  hours   (2.727E+006 days)
    Half-Life from Model Lake : 7.141E+008  hours   (2.975E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.000736        2.02         1000       
   Water     4.17            1.44e+003    1000       
   Soil      61.5            2.88e+003    1000       
   Sediment  34.3            1.3e+004     0          
     Persistence Time: 4.21e+003 hr

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