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ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-3,4-dimethoxybenzamide | C16H15NO5

N-(1,3-Benzodioxol-5-yl)-3,4-dimethoxybenzamide

  • Molecular FormulaC16H15NO5
  • Average mass301.294 Da
  • Monoisotopic mass301.095032 Da
  • ChemSpider ID699599

More details:






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

Benzamide, N-1,3-benzodioxol-5-yl-3,4-dimethoxy- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
332036-91-6 [RN]
AC1LGPVC
CHEMBL1320219
HMS2489N12
MolPort-001-902-342
N-1,3-benzodioxol-5-yl-3,4-dimethoxybenzamide
More...

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

AG-670/34983015 [DBID]
BAS 00847152 [DBID]
MLS000107925 [DBID]
SMR000103889 [DBID]
ZINC00305985 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 386.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.6±27.9 °C
Index of Refraction: 1.624
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.54
ACD/KOC (pH 5.5): 501.35
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.54
ACD/KOC (pH 7.4): 501.34
Polar Surface Area: 66 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 227.5±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-007 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):  106.2
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.391E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -12.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3419
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2466  (months      )
   Biowin4 (Primary Survey Model) :   3.9269  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7932
   Biowin6 (MITI Non-Linear Model):   0.7311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1285
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 15.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  310 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.2550 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1131
      Log Koc:  3.053 

 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 = 1.153 (BCF = 14.23)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+011  hours   (8.52E+009 days)
    Half-Life from Model Lake : 2.231E+012  hours   (9.295E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       2.82e-007       1.84         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr




                    

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