ChemSpider 2D Image | {1,4-Butanediylbis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) | C18H20F4O6P2

{1,4-Butanediylbis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid)

  • Molecular FormulaC18H20F4O6P2
  • Average mass470.289 Da
  • Monoisotopic mass470.067108 Da
  • ChemSpider ID393960

More details:






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

[(4-{4-[4-(Difluoro-phosphono-methyl)-phenyl]-butyl}-phenyl)-difluoro-methyl]-phosphonic acid
{1,4-Butandiylbis[4,1-phenylen(difluormethylen)]}bis(phosphonsäure) [German] [ACD/IUPAC Name]
{1,4-Butanediylbis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) [ACD/IUPAC Name]
Acide {1,4-butanediylbis[4,1-phénylène(difluorométhylène)]}bis(phosphonique) [French] [ACD/IUPAC Name]
Phosphonic acid, [1,4-butanediylbis[4,1-phenylene(difluoromethylene)]]bis- [ACD/Index Name]
[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethylphosphonic acid
{[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid
FEP

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

Density: 1.5±0.1 g/cm3
Boiling Point: 655.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 349.9±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): -3.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 310.4±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) =  4.71

 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):  0.1061
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6112 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 :   5.87E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -19.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2651
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7253  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4291
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7874
 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  ): 24.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  5.25E+011 
   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 =  17.3087 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.415 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    :  1.02E+005
      Log Koc:  5.008 

 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 = 2.923 (BCF = 838.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.163E+018  hours   (9.013E+016 days)
    Half-Life from Model Lake :  2.36E+019  hours   (9.832E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       8.92e-012       14.8         1000       
   Water     3.33            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  8.36            3.89e+004    0          
     Persistence Time: 8.88e+003 hr




                    

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