ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide | C25H23NO6

N-(1,3-Benzodioxol-5-ylmethyl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID4145658

More details:






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

7H-Furo[3,2-g][1]benzopyran-6-propanamide, N-(1,3-benzodioxol-5-ylmethyl)-2,3,5-trimethyl-7-oxo- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-3-(2,3,5-triméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)propanamide [French] [ACD/IUPAC Name]
853899-93-1 [RN]
MFCD06439788
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-3-(4,6,7-trimethyl-2-oxofurano[3,2-g]chromen-3-yl)propanamide
N-Benzo[1,3]dioxol-5-ylmethyl-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-propionamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.3±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1039.22
ACD/KOC (pH 5.5): 5022.95
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1039.22
ACD/KOC (pH 7.4): 5022.95
Polar Surface Area: 87 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 330.9±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-015  (Modified Grain method)
    Subcooled liquid VP: 3.47E-012 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):  1.612
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -12.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3401
   Biowin2 (Non-Linear Model)     :   0.1110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1602  (months      )
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1822
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3510
 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):  4.63E-010 Pa (3.47E-012 mm Hg)
  Log Koa (Koawin est  ): 15.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E+003 
       Octanol/air (Koa) model:  1.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 424.1934 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.155 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    98.364998 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.777 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6650
      Log Koc:  3.823 

 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 = 2.068 (BCF = 117)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.029E+010  hours   (3.762E+009 days)
    Half-Life from Model Lake :  9.85E+011  hours   (4.104E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00483         0.191        1000       
   Water     13.5            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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