ChemSpider 2D Image | 2,3,4-Trimethoxy-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide | C20H23NO6

2,3,4-Trimethoxy-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide

  • Molecular FormulaC20H23NO6
  • Average mass373.400 Da
  • Monoisotopic mass373.152527 Da
  • ChemSpider ID2415673

More details:

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

2,3,4-Trimethoxy-N-(6-propyl-1,3-benzodioxol-5-yl)benzamid [German] [ACD/IUPAC Name]
2,3,4-Trimethoxy-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide [ACD/IUPAC Name]
2,3,4-Triméthoxy-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,3,4-trimethoxy-N-(6-propyl-1,3-benzodioxol-5-yl)- [ACD/Index Name]
2,3,4-trimethoxy-N-(6-propyl-2H-1,3-benzodioxol-5-yl)benzamide
2,3,4-Trimethoxy-N-(6-propyl-benzo[1,3]dioxol-5-yl)-benzamide
698987-43-8 [RN]
AC1MKWA5
AGN-PC-0KQ1HH
AKOS000643484
More...

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

A3671/0155627 [DBID]
AO-080/43378255 [DBID]
BAS 13091331 [DBID]
ZINC04512300 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.2±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.79
ACD/KOC (pH 5.5): 1188.82
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.79
ACD/KOC (pH 7.4): 1188.75
Polar Surface Area: 75 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 300.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-011  (Modified Grain method)
    Subcooled liquid VP: 4.56E-009 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):  7.651
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.997E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -13.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4941
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9543  (months      )
   Biowin4 (Primary Survey Model) :   3.8315  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7520
   Biowin6 (MITI Non-Linear Model):   0.5854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2425
 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):  6.08E-007 Pa (4.56E-009 mm Hg)
  Log Koa (Koawin est  ): 16.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93 
       Octanol/air (Koa) model:  1.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.1415 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.173E+004
      Log Koc:  4.337 

 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 = 1.794 (BCF = 62.22)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.978E+012  hours   (8.241E+010 days)
    Half-Life from Model Lake : 2.158E+013  hours   (8.991E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       8.25e-007       1.24         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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