Found 1 result

Search term: WULABRABOBNSAY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-carboxamide | C16H13NO5

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC16H13NO5
  • Average mass299.278 Da
  • Monoisotopic mass299.079376 Da
  • ChemSpider ID643501

More details:

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

1,3-Benzodioxole-5-carboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
353477-66-4 [RN]
AC1LEHZI
AC1Q5LL4
AGN-PC-0JVOC7
AKOS000456847
Benzo[1,3]dioxole-5-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
More...

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

ZINC00157530 [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: 396.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.6±27.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.81
    ACD/KOC (pH 5.5): 251.06
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.81
    ACD/KOC (pH 7.4): 251.06
    Polar Surface Area: 66 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 208.4±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 8.99E-008 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):  1595
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1411.1 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 :   5.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.913E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -11.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3843
   Biowin2 (Non-Linear Model)     :   0.2866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4442
   Biowin6 (MITI Non-Linear Model):   0.1622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7572
 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):  1.2E-005 Pa (8.99E-008 mm Hg)
  Log Koa (Koawin est  ): 12.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.5624 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.322 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): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.103 (BCF = 1.268)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+010  hours   (7.34E+008 days)
    Half-Life from Model Lake : 1.922E+011  hours   (8.007E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.05e-005       0.574        1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement