ChemSpider 2D Image | (5R)-5-(3,4,5-Trimethoxyphenyl)-5,9-dihydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one | C22H20O7

(5R)-5-(3,4,5-Trimethoxyphenyl)-5,9-dihydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID4954540

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-(3,4,5-Trimethoxyphenyl)-5,9-dihydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-on [German] [ACD/IUPAC Name]
(5R)-5-(3,4,5-Trimethoxyphenyl)-5,9-dihydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one [ACD/IUPAC Name]
(5R)-5-(3,4,5-Triméthoxyphényl)-5,9-dihydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-6(8H)-one [French] [ACD/IUPAC Name]
477-52-1 [RN]
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5,9-dihydro-5-(3,4,5-trimethoxyphenyl)-, (R)-
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(8H)-one, 5,9-dihydro-5-(3,4,5-trimethoxyphenyl)-, (5R)- [ACD/Index Name]
(R)-5-(3,4,5-Trimethoxy-phenyl)-5,9-dihydro-8H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one
FURO[3,4:6,7]NAPHTHO[2,3-D]-1,3-DIOXOL-6(8H)-ONE,5,9-DIHYDRO-5-(3,4,5-TRIMETHOXYPHENYL)-,(R)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL330498/
β-Apopicropodophyllin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 580.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 254.6±30.2 °C
Index of Refraction: 1.642
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.19
ACD/KOC (pH 5.5): 907.62
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.19
ACD/KOC (pH 7.4): 907.62
Polar Surface Area: 72 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 281.4±5.0 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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-011  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  462.7
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.707E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -11.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0222
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0703  (months      )
   Biowin4 (Primary Survey Model) :   3.6650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6641
   Biowin6 (MITI Non-Linear Model):   0.4582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3991
 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):  1.16E-006 Pa (8.68E-009 mm Hg)
  Log Koa (Koawin est  ): 12.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.0070 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.585E+004
      Log Koc:  4.200 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.182E+010  hours   (9.09E+008 days)
    Half-Life from Model Lake :  2.38E+011  hours   (9.916E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.52e-005       0.369        1000       
   Water     43.5            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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