ChemSpider 2D Image | 2-Chloro-3-hydroxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one | C13H11ClO3

2-Chloro-3-hydroxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one

  • Molecular FormulaC13H11ClO3
  • Average mass250.678 Da
  • Monoisotopic mass250.039673 Da
  • ChemSpider ID4479842

More details:

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

2-Chlor-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
2-Chloro-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
2-Chloro-3-hydroxy-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
2-Chloro-3-hydroxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
2-Chloro-7,8,9,10-tetrahydro-3-hydroxy-6H-dibenzo[b,d]pyran-6-one
53391-78-9 [RN]
6H-Dibenzo[b,d]pyran-6-one, 2-chloro-7,8,9,10-tetrahydro-3-hydroxy- [ACD/Index Name]
2-chloro-3-hydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
2-chloro-3-hydroxy-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one
2-chloro-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00872243 [DBID]
BIM-0031930.P001 [DBID]
CBMicro_031840 [DBID]
UNM000000581901 [DBID]
ZINC03902502 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 456.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 229.8±28.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 62.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 714.83
    ACD/KOC (pH 5.5): 3830.16
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 376.77
    ACD/KOC (pH 7.4): 2018.78
    Polar Surface Area: 47 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 62.0±5.0 dyne/cm
    Molar Volume: 171.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-006 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):  135.7
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7358
   Biowin2 (Non-Linear Model)     :   0.9185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4758
   Biowin6 (MITI Non-Linear Model):   0.3080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0155
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.6987 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   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): 0.447 (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 = 1.841 (BCF = 69.27)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.088E+005  hours   (3.787E+004 days)
    Half-Life from Model Lake : 9.914E+006  hours   (4.131E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00108         0.0255       1000       
   Water     18              900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.817           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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