ChemSpider 2D Image | 10-(Benzyloxy)-3,3,7,7-tetramethyl-2,3,7a,12a-tetrahydro-1H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromen-9-ol | C29H30O5

10-(Benzyloxy)-3,3,7,7-tetramethyl-2,3,7a,12a-tetrahydro-1H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromen-9-ol

  • Molecular FormulaC29H30O5
  • Average mass458.546 Da
  • Monoisotopic mass458.209320 Da
  • ChemSpider ID345776

More details:

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

10-(Benzyloxy)-3,3,7,7-tetramethyl-2,3,7a,12a-tetrahydro-1H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromen-9-ol [ACD/IUPAC Name]
10-(Benzyloxy)-3,3,7,7-tetramethyl-2,3,7a,12a-tetrahydro-1H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromen-9-ol [German] [ACD/IUPAC Name]
10-(Benzyloxy)-3,3,7,7-tétraméthyl-2,3,7a,12a-tétrahydro-1H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromén-9-ol [French] [ACD/IUPAC Name]
1H,7H-Benzo[4,5]furo[2,3-d]benzo[1,2-b:5,4-b']dipyran-9-ol, 2,3,7a,12a-tetrahydro-3,3,7,7-tetramethyl-10-(phenylmethoxy)- [ACD/Index Name]

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

AIDS150323 [DBID]
AIDS-150323 [DBID]
NSC687094 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 302.1±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49512.19
ACD/KOC (pH 5.5): 79809.01
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49347.96
ACD/KOC (pH 7.4): 79544.29
Polar Surface Area: 57 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 380.2±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-013  (Modified Grain method)
    Subcooled liquid VP: 6.05E-011 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):  0.0005202
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0592e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.108E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -12.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0423
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4578  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0953  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2927
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2960
 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):  8.07E-009 Pa (6.05E-011 mm Hg)
  Log Koa (Koawin est  ): 19.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  372 
       Octanol/air (Koa) model:  9.84E+006 
   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 = 227.5719 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.934E+007
      Log Koc:  7.951 

 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 = 4.128 (BCF = 1.344e+004)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.496E+010  hours   (2.707E+009 days)
    Half-Life from Model Lake : 7.087E+011  hours   (2.953E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000386        1.13         1000       
   Water     0.622           4.32e+003    1000       
   Soil      51.9            8.64e+003    1000       
   Sediment  47.5            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

Click to predict properties on the Chemicalize site


Advertisement