ChemSpider 2D Image | BPH-629 | C20H18O8P2

BPH-629

  • Molecular FormulaC20H18O8P2
  • Average mass448.300 Da
  • Monoisotopic mass448.047699 Da
  • ChemSpider ID17279472

More details:






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

{2-[3-(Dibenzo[b,d]furan-4-yl)phenyl]-1-hydroxy-1,1-ethandiyl}bis(phosphonsäure) [German] [ACD/IUPAC Name]
{2-[3-(Dibenzo[b,d]furan-4-yl)phenyl]-1-hydroxy-1,1-ethanediyl}bis(phosphonic acid) [ACD/IUPAC Name]
Acide {2-[3-(dibenzo[b,d]furan-4-yl)phényl]-1-hydroxy-1,1-éthanediyl}bis(phosphonique) [French] [ACD/IUPAC Name]
BPH-629
Phosphonic acid, [2-[3-(4-dibenzofuranyl)phenyl]-1-hydroxyethylidene]bis- [ACD/Index Name]
[1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid
[1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid
[2-(3-dibenzofuran-4-ylphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID
1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)-1-phosphonoethylphosphonic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 802.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 439.4±37.1 °C
Index of Refraction: 1.732
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -4.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 88.5±3.0 dyne/cm
Molar Volume: 274.4±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) =  4.39

 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):  0.06894
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1595.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.763E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -27.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4049
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9215  (months      )
   Biowin4 (Primary Survey Model) :   2.9790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5193
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6697
 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  ): 32.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.55E+019 
   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 =  23.0897 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.559 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    :  4740
      Log Koc:  3.676 

 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 = 2.677 (BCF = 475.3)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.148E+026  hours   (8.952E+024 days)
    Half-Life from Model Lake : 2.344E+027  hours   (9.766E+025 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       2.56e-019       11.1         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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