ChemSpider 2D Image | 3,4-Diethoxy-N-(3-pentanyl)benzamide | C16H25NO3

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

  • Molecular FormulaC16H25NO3
  • Average mass279.375 Da
  • Monoisotopic mass279.183441 Da
  • ChemSpider ID772695

More details:

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

3,4-Diethoxy-N-(3-pentanyl)benzamid [German] [ACD/IUPAC Name]
3,4-Diethoxy-N-(3-pentanyl)benzamide [ACD/IUPAC Name]
3,4-Diéthoxy-N-(3-pentanyl)benzamide [French] [ACD/IUPAC Name]
3,4-diethoxy-N-(pentan-3-yl)benzamide
Benzamide, 3,4-diethoxy-N-(1-ethylpropyl)- [ACD/Index Name]
(3,4-diethoxyphenyl)-N-(ethylpropyl)carboxamide
3,4-diethoxy-N-(1-ethylpropyl)benzamide
3,4-Diethoxy-N-(1-ethyl-propyl)-benzamide
3,4-diethoxy-N-pentan-3-ylbenzamide
MFCD02862164

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

ZINC00456162 [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: 388.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.7±25.1 °C
Index of Refraction: 1.496
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.31
ACD/KOC (pH 5.5): 853.17
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.31
ACD/KOC (pH 7.4): 853.17
Polar Surface Area: 48 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 277.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-007  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  10.71
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.634E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -8.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0885
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8043  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5714
   Biowin6 (MITI Non-Linear Model):   0.5120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0422
 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):  0.000455 Pa (3.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  0.339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4693 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1402
      Log Koc:  3.147 

 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 = 2.166 (BCF = 146.6)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+007  hours   (4.38E+005 days)
    Half-Life from Model Lake : 1.147E+008  hours   (4.778E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000881        5.19         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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