ChemSpider 2D Image | (1-Hydroxy-1,1-octanediyl)bis(phosphonic acid) | C8H20O7P2

(1-Hydroxy-1,1-octanediyl)bis(phosphonic acid)

  • Molecular FormulaC8H20O7P2
  • Average mass290.188 Da
  • Monoisotopic mass290.068420 Da
  • ChemSpider ID358931

More details:






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

(1-Hydroxy-1,1-octandiyl)bis(phosphonsäure) [German] [ACD/IUPAC Name]
(1-Hydroxy-1,1-octanediyl)bis(phosphonic acid) [ACD/IUPAC Name]
Acide (1-hydroxy-1,1-octanediyl)bis(phosphonique) [French] [ACD/IUPAC Name]
Phosphonic acid, (1-hydroxyoctylidene)bis- [ACD/Index Name]
(1-hydroxy-1-phosphonooctyl)phosphonic acid
(1-Hydroxy-1-phosphono-octyl)-phosphonic acid
(1-Hydroxyoctane-1,1-diyl)diphosphonic acid
(1-Hydroxyoctane-1,1-diyl)diphosphonicacid
(1-Hydroxyoctylidene)bisphosphonic acid
[53019-19-5] [RN]
More...

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

AIDS231584 [DBID]
AIDS-231584 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 541.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 281.0±32.9 °C
Index of Refraction: 1.528
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -5.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 196.5±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):  675.4
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.36E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -22.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5339
   Biowin2 (Non-Linear Model)     :   0.2706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2133
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2605
 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  ): 24.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.55E+012 
   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 =  12.0338 E-12 cm3/molecule-sec
      Half-Life =     0.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.666 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    :  882.3
      Log Koc:  2.946 

 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 = 0.947 (BCF = 8.849)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.861E+021  hours   (7.753E+019 days)
    Half-Life from Model Lake :  2.03E+022  hours   (8.458E+020 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       4.85e-014       21.3         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement