ChemSpider 2D Image | phenolphthalein diphosphate | C20H16O10P2

phenolphthalein diphosphate

  • Molecular FormulaC20H16O10P2
  • Average mass478.283 Da
  • Monoisotopic mass478.021881 Da
  • ChemSpider ID67530

More details:

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

(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)di-4,1-phenylenbis[dihydrogen(phosphat)] [German] [ACD/IUPAC Name]
(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)di-4,1-phenylene bis[dihydrogen (phosphate)] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 3,3-bis[4-(phosphonooxy)phenyl]- [ACD/Index Name]
2090-82-6 [RN]
Bis[dihydrogéno(phosphate)] de (3-oxo-1,3-dihydro-2-benzofurane-1,1-diyl)di-4,1-phénylène [French] [ACD/IUPAC Name]
phenolphthalein diphosphate
(3-Oxo-1,3-dihydroisobenzofuran-1,1-diyl)bis(4,1-phenylene) bis(dihydrogen phosphate)
[2090-82-6] [RN]
[4-[3-oxo-1-(4-phosphonooxyphenyl)-2-benzofuran-1-yl]phenyl] dihydrogen phosphate
1(3H)-Isobenzofuranone, 3,3-bis(4-(phosphonooxy)phenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC260704 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 762.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 414.7±35.7 °C
Index of Refraction: 1.681
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -5.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 85.3±3.0 dyne/cm
Molar Volume: 286.2±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  14.66
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.843E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -25.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5101
   Biowin2 (Non-Linear Model)     :   0.1936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0703  (months      )
   Biowin4 (Primary Survey Model) :   3.2332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2008
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4715
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 27.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.59E+014 
   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 =  13.1474 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.514E+004
      Log Koc:  4.400 

 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 = 0.948 (BCF = 8.867)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.543E+023  hours   (2.31E+022 days)
    Half-Life from Model Lake : 6.047E+024  hours   (2.52E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       1.53e-016       19.5         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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