ChemSpider 2D Image | 7,7'-Dihydroxy-4,4'-spirobi[chromene]-2,2'(3H,3'H)-dione | C17H12O6

7,7'-Dihydroxy-4,4'-spirobi[chromene]-2,2'(3H,3'H)-dione

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID611335

More details:






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

4,4'-Spirobi[4H-1-benzopyran]-2,2'(3'H,3H)-dione, 7,7'-dihydroxy- [ACD/Index Name]
7,7'-Dihydroxy-4,4'-spirobi[chromene]-2,2'(3H,3'H)-dion [German] [ACD/IUPAC Name]
7,7'-Dihydroxy-4,4'-spirobi[chromene]-2,2'(3H,3'H)-dione [ACD/IUPAC Name]
7,7'-Dihydroxy-4,4'-spirobi[chromene]-2,2'(3H,3'H)-dione [French] [ACD/IUPAC Name]
7,17-dihydroxyspiro[chromane-4,4'-chromane]-2,12-dione
7,7'-dihydroxy-2,2',3,3'-tetrahydro-4,4'-spirobi[[1]benzopyran]-2,2'-dione
7,7'-dihydroxy-4,4'-spirobi[3H-chromene]-2,2'-dione
7,7'-dihydroxy-4,4'-spirobi[chromane]-2,2'-dione
780821-74-1 [RN]
AC1LDU1C
More...

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

ZINC00082397 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 576.5±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: 219.4±23.6 °C
    Index of Refraction: 1.726
    Molar Refractivity: 77.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.67
    ACD/KOC (pH 5.5): 476.26
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.83
    ACD/KOC (pH 7.4): 465.93
    Polar Surface Area: 93 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 86.6±5.0 dyne/cm
    Molar Volume: 194.4±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) =  -0.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  538.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.63E-013  (Modified Grain method)
        Subcooled liquid VP: 4.26E-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):  1.028e+005
           log Kow used: -0.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1059.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.46E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.051E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.49  (KowWin est)
      Log Kaw used:  -14.224  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.734
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9949
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6901  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7811  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7554
       Biowin6 (MITI Non-Linear Model):   0.7256
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1944
     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):  5.68E-009 Pa (4.26E-011 mm Hg)
      Log Koa (Koawin est  ): 13.734
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  528 
           Octanol/air (Koa) model:  13.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  83.4611 E-12 cm3/molecule-sec
          Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.538 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    :  6946
          Log Koc:  3.842 
    
     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: -0.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.087E+012  hours   (2.953E+011 days)
        Half-Life from Model Lake : 7.731E+013  hours   (3.221E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       6.48e-005       3.08         1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 975 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement