ChemSpider 2D Image | 3,4-Diethoxy-N-(3-ethoxypropyl)benzamide | C16H25NO4

3,4-Diethoxy-N-(3-ethoxypropyl)benzamide

  • Molecular FormulaC16H25NO4
  • Average mass295.374 Da
  • Monoisotopic mass295.178345 Da
  • ChemSpider ID3748293

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

3,4-Diethoxy-N-(3-ethoxypropyl)benzamid [German] [ACD/IUPAC Name]
3,4-Diethoxy-N-(3-ethoxypropyl)benzamide [ACD/IUPAC Name]
3,4-Diéthoxy-N-(3-éthoxypropyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-diethoxy-N-(3-ethoxypropyl)- [ACD/Index Name]
(3,4-diethoxyphenyl)-N-(3-ethoxypropyl)carboxamide
3,4-Diethoxy-N-(3-ethoxy-propyl)-benzamide
664970-98-3 [RN]
AC1NC7VM
AGN-PC-0LD6C0
AKOS003749331
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41695372 [DBID]
ZINC04472819 [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: 416.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.5±28.7 °C
    Index of Refraction: 1.496
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 23.93
    ACD/KOC (pH 5.5): 337.79
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 23.93
    ACD/KOC (pH 7.4): 337.79
    Polar Surface Area: 57 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 35.7±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  88.65
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -10.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7335
   Biowin2 (Non-Linear Model)     :   0.9291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6743
   Biowin6 (MITI Non-Linear Model):   0.6030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0021
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 13.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7157 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.9
      Log Koc:  2.185 

 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 = 1.255 (BCF = 17.99)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+009  hours   (5.107E+007 days)
    Half-Life from Model Lake : 1.337E+010  hours   (5.571E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.3e-005        4.53         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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