ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide | C25H23NO6

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-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 ID1385300

More details:






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

7H-Furo[3,2-g][1]benzopyran-6-propanamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5-trimethyl-7-oxo- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(2,3,5-triméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)propanamide [French] [ACD/IUPAC Name]
858752-74-6 [RN]
AC1LWJRO
AGN-PC-0K8V3B
C25H23NO6
MCULE-1964400460
MolPort-002-519-171
More...

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

ZINC02095627 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 686.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.0±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1095.12
ACD/KOC (pH 5.5): 5214.85
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1095.16
ACD/KOC (pH 7.4): 5215.04
Polar Surface Area: 87 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 326.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-015  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  4.339
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.358 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 :   4.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.902E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.800
      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)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4970
 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):  4.35E-010 Pa (3.26E-012 mm Hg)
  Log Koa (Koawin est  ): 15.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+003 
       Octanol/air (Koa) model:  1.55E+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 = 377.2818 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.412 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.909996 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.573 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 = 1.680 (BCF = 47.9)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.555E+011  hours   (1.065E+010 days)
    Half-Life from Model Lake : 2.788E+012  hours   (1.162E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00429         0.205        1000       
   Water     14              1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.435           1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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