ChemSpider 2D Image | BPH-608 | C20H20O7P2

BPH-608

  • Molecular FormulaC20H20O7P2
  • Average mass434.316 Da
  • Monoisotopic mass434.068420 Da
  • ChemSpider ID17245076

More details:






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

[1-Hydroxy-2-(1,1':3',1''-terphenyl-3-yl)-1,1-ethandiyl]bis(phosphonsäure) [German] [ACD/IUPAC Name]
[1-Hydroxy-2-(1,1':3',1''-terphenyl-3-yl)-1,1-ethanediyl]bis(phosphonic acid) [ACD/IUPAC Name]
Acide [1-hydroxy-2-(1,1':3',1''-terphényl-3-yl)-1,1-éthanediyl]bis(phosphonique) [French] [ACD/IUPAC Name]
BPH-608
Phosphonic acid, (1-hydroxy-2-[1,1':3',1''-terphenyl]-3-ylethylidene)bis- [ACD/Index Name]
(1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID
[1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl]phosphonic acid
{1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid
1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid
911783-02-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 757.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.7±35.7 °C
Index of Refraction: 1.658
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -4.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 288.7±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) =  4.43

 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):  1.001
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1700.6 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 :   4.66E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -26.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5396
   Biowin2 (Non-Linear Model)     :   0.0755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9744  (months      )
   Biowin4 (Primary Survey Model) :   3.0040  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4612
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6423
 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  ): 31.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.47E+018 
   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 =  21.9382 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.851 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    :  2570
      Log Koc:  3.410 

 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 = 2.710 (BCF = 512.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+025  hours   (1.091E+024 days)
    Half-Life from Model Lake : 2.856E+026  hours   (1.19E+025 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       2.05e-018       11.7         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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