ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-N'-phenylethanediamide | C16H14N2O4

N-(1,3-Benzodioxol-5-ylmethyl)-N'-phenylethanediamide

  • Molecular FormulaC16H14N2O4
  • Average mass298.293 Da
  • Monoisotopic mass298.095367 Da
  • ChemSpider ID1664052

More details:

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

Ethanediamide, N1-(1,3-benzodioxol-5-ylmethyl)-N2-phenyl- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-N'-phenylethandiamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-N'-phenylethanediamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-N'-phényléthanediamide [French] [ACD/IUPAC Name]
351370-34-8 [RN]
N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide
N'-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-N-phenylethane-1,2-diamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-N'-phenylethanediamide
N1-(1,3-benzodioxol-5-ylmethyl)-N2-phenylethanediamide
N1-(benzo[d][1,3]dioxol-5-ylmethyl)-N2-phenyloxalamide
More...

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

A0503/0023340 [DBID]
BAS 05252125 [DBID]
BIM-0001317.P001 [DBID]
CBMicro_001577 [DBID]
EU-0084102 [DBID]
ZINC02872918 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.18
ACD/KOC (pH 5.5): 277.44
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.17
ACD/KOC (pH 7.4): 277.39
Polar Surface Area: 77 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 216.8±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  223.2
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  384.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -13.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4177
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9874  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4982
   Biowin6 (MITI Non-Linear Model):   0.3553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6162
 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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 15.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3962 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.48
      Log Koc:  1.736 

 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 = 0.878 (BCF = 7.554)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.587E+011  hours   (2.328E+010 days)
    Half-Life from Model Lake : 6.095E+012  hours   (2.539E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.15e-005       2.56         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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