ChemSpider 2D Image | N-(6,7,8,9-Tetrahydrodibenzo[b,d]furan-2-yl)-1,3-benzodioxole-5-carboxamide | C20H17NO4

N-(6,7,8,9-Tetrahydrodibenzo[b,d]furan-2-yl)-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC20H17NO4
  • Average mass335.353 Da
  • Monoisotopic mass335.115753 Da
  • ChemSpider ID4098026

More details:






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

1,3-Benzodioxole-5-carboxamide, N-(6,7,8,9-tetrahydro-2-dibenzofuranyl)- [ACD/Index Name]
N-(6,7,8,9-Tetrahydrodibenzo[b,d]furan-2-yl)-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-(6,7,8,9-Tetrahydrodibenzo[b,d]furan-2-yl)-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-(6,7,8,9-Tétrahydrodibenzo[b,d]furan-2-yl)-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxamide, N-(6,7,8,9-tetrahydrobenzo[b]benzofuran-2-yl)-
2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1,2,3,4-tetrahydrobenzo[3,4-d]benzo[2,1-b]furan-8-yl)carboxamide
696636-77-8 [RN]
MFCD05257388
N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-1,3-benzodioxole-5-carboxamide

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

A3450/0146521 [DBID]
BAS 13090434 [DBID]
ZINC04512147 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 460.1±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: 232.1±28.7 °C
Index of Refraction: 1.699
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 334.05
ACD/KOC (pH 5.5): 2229.21
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 334.05
ACD/KOC (pH 7.4): 2229.20
Polar Surface Area: 61 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 243.2±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-011  (Modified Grain method)
    Subcooled liquid VP: 6.73E-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):  7.728
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.806 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -9.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2127
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2368  (months      )
   Biowin4 (Primary Survey Model) :   3.4128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1650
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3568
 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):  8.97E-007 Pa (6.73E-009 mm Hg)
  Log Koa (Koawin est  ): 13.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34 
       Octanol/air (Koa) model:  5.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 389.6705 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.763 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3925
      Log Koc:  3.594 

 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 = 1.998 (BCF = 99.47)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.117E+008  hours   (1.299E+007 days)
    Half-Life from Model Lake :   3.4E+009  hours   (1.417E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00272         0.586        1000       
   Water     10              1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.863           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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