ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(3-pentanyl)benzamide | C15H23NO4

3,4,5-Trimethoxy-N-(3-pentanyl)benzamide

  • Molecular FormulaC15H23NO4
  • Average mass281.347 Da
  • Monoisotopic mass281.162720 Da
  • ChemSpider ID1668554

More details:

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

3,4,5-Trimethoxy-N-(3-pentanyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(3-pentanyl)benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(3-pentanyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-(1-ethylpropyl)-3,4,5-trimethoxy- [ACD/Index Name]
3,4,5-trimethoxy-N-(pentan-3-yl)benzamide
3,4,5-trimethoxy-N-pentan-3-ylbenzamide
MFCD02862370
N-(1-ethylpropyl)-3,4,5-trimethoxybenzamide
N-(1-Ethyl-propyl)-3,4,5-trimethoxy-benzamide

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

MLS000108887 [DBID]
SMR000104837 [DBID]
ZINC02878907 [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: 360.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.8±27.9 °C
Index of Refraction: 1.496
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.47
ACD/KOC (pH 5.5): 247.15
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.47
ACD/KOC (pH 7.4): 247.15
Polar Surface Area: 57 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 268.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  93.66
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.585E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -9.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2195
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6541
   Biowin6 (MITI Non-Linear Model):   0.5876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0997
 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):  0.000443 Pa (3.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00678 
       Octanol/air (Koa) model:  0.782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1235 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1317
      Log Koc:  3.119 

 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 = 1.307 (BCF = 20.26)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.138E+008  hours   (1.307E+007 days)
    Half-Life from Model Lake : 3.423E+009  hours   (1.426E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       3.31e-005       2.35         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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