ChemSpider 2D Image | 1,3-Dihydroxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one | C13H12O4

1,3-Dihydroxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one

  • Molecular FormulaC13H12O4
  • Average mass232.232 Da
  • Monoisotopic mass232.073563 Da
  • ChemSpider ID4540961

More details:






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

1,3-Dihydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
1,3-Dihydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
1,3-Dihydroxy-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
1,3-Dihydroxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
3722-45-0 [RN]
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-1,3-dihydroxy- [ACD/Index Name]
7,8,9,10-Tetrahydro-1,3-dihydroxy-6H-dibenzo[b,d]pyran-6-one
1,3-dihydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
1,3-Dihydroxy-7,8,9,10-tetrahydro-6H-benzo[c]-chromen-6-one
1,3-dihydroxy-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one
More...

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

BAS 00872555 [DBID]
ZINC00134022 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 538.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 216.0±15.0 °C
Index of Refraction: 1.679
Molar Refractivity: 59.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.75
ACD/KOC (pH 5.5): 1236.48
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 126.13
ACD/KOC (pH 7.4): 1062.71
Polar Surface Area: 67 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 157.5±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-007 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):  1563
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8521.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.644E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0428
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9389  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8210  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5888
   Biowin6 (MITI Non-Linear Model):   0.6060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4985
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  6.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.4037 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.417 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3011
      Log Koc:  3.479 

 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 = 0.975 (BCF = 9.43)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.196E+009  hours   (2.582E+008 days)
    Half-Life from Model Lake : 6.759E+010  hours   (2.816E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       2.43e-005       0.025        1000       
   Water     21.2            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.0913          3.24e+003    0          
     Persistence Time: 723 hr




                    

Click to predict properties on the Chemicalize site






Advertisement