ChemSpider 2D Image | (2R,4R,5R,6R,7R)-2,4,5,6,7-Pentahydroxy-2,8-bis(phosphonooxy)octanoic acid | C8H18O15P2

(2R,4R,5R,6R,7R)-2,4,5,6,7-Pentahydroxy-2,8-bis(phosphonooxy)octanoic acid

  • Molecular FormulaC8H18O15P2
  • Average mass416.167 Da
  • Monoisotopic mass416.012085 Da
  • ChemSpider ID17218359

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,4R,5R,6R,7R)-2,4,5,6,7-Pentahydroxy-2,8-bis(phosphonooxy)octanoic acid [ACD/IUPAC Name]
(2R,4R,5R,6R,7R)-2,4,5,6,7-Pentahydroxy-2,8-bis(phosphonooxy)octansäure [German] [ACD/IUPAC Name]
Acide (2R,4R,5R,6R,7R)-2,4,5,6,7-pentahydroxy-2,8-bis(phosphonooxy)octanoïque [French] [ACD/IUPAC Name]
1NT

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

Density: 2.1±0.1 g/cm3
Boiling Point: 997.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.8±6.0 kJ/mol
Flash Point: 556.9±37.1 °C
Index of Refraction: 1.653
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -3.90
ACD/LogD (pH 5.5): -11.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 292 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 156.6±3.0 dyne/cm
Molar Volume: 195.3±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) =  -5.18

 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):  1e+006
       log Kow used: -5.18 (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 :   6.45E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.18  (KowWin est)
  Log Kaw used:  -30.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0731
   Biowin2 (Non-Linear Model)     :   0.6201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9972  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2635
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6083
 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  ): 25.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  6.15E+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 =  70.7867 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 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    :  5.828E+004
      Log Koc:  4.766 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -5.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.852E+029  hours   (7.716E+027 days)
    Half-Life from Model Lake :  2.02E+030  hours   (8.417E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.5e-021        3.63         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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