ChemSpider 2D Image | 6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, cis- | C17H16O4

6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, cis-

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID323286
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aS,11aS)-3,9-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen [German] [ACD/IUPAC Name]
(6aS,11aS)-3,9-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene [ACD/IUPAC Name]
(6aS,11aS)-3,9-Diméthoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromène [French] [ACD/IUPAC Name]
6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, cis-
6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aS,11aS)- [ACD/Index Name]
6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, cis-
(+)-Homopterocarpin
(1S,10S)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,11,13,15-hexaene
23097-83-8 [RN]
6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR,11aR)-rel-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS058999 [DBID]
AIDS-058999 [DBID]
NCI60_009708 [DBID]
NSC 629831 [DBID]
NSC629831 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 140.4±34.7 °C
Index of Refraction: 1.589
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.81
ACD/KOC (pH 5.5): 1705.58
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.81
ACD/KOC (pH 7.4): 1705.58
Polar Surface Area: 37 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 230.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 1.91E-005 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):  7.681
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.601E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1945
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6976
   Biowin6 (MITI Non-Linear Model):   0.7558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6481
 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):  0.00255 Pa (1.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.0382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0408 
       Mackay model           :  0.0861 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.3278 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.486E+004
      Log Koc:  4.812 

 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 = 2.271 (BCF = 186.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.66E+005  hours   (3.608E+004 days)
    Half-Life from Model Lake : 9.447E+006  hours   (3.936E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00742         1.15         1000       
   Water     12.1            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.05            8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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