ChemSpider 2D Image | 2,3-Dihydroxycyclohexyl dihydrogen phosphate | C6H13O6P

2,3-Dihydroxycyclohexyl dihydrogen phosphate

  • Molecular FormulaC6H13O6P
  • Average mass212.138 Da
  • Monoisotopic mass212.044968 Da
  • ChemSpider ID112762

More details:

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

1,2,3-Cyclohexanetriol, 1-(dihydrogen phosphate) [ACD/Index Name]
2,3-Dihydroxycyclohexyl dihydrogen phosphate [ACD/IUPAC Name]
2,3-Dihydroxycyclohexyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de 2,3-dihydroxycyclohexyle [French] [ACD/IUPAC Name]
1,2,3-Cyclohexanetriol, 1-(dihydrogen phosphate), (1alha,2α,3α)-
1,2,3-Cyclohexanetriol-1-phosphate
1,2,3-CYCLOHEXANETRIOL-1-PHOSPHONATE
146333-15-5 [RN]
cis-1,2,3-Cyclohexanetriol-1-phosphate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 427.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±6.0 kJ/mol
Flash Point: 212.3±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 42.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -5.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 133.9±5.0 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) =  -1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-008 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):  3.388e+005
       log Kow used: -1.11 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.11  (KowWin est)
  Log Kaw used:  -15.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9640
   Biowin2 (Non-Linear Model)     :   0.9031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0503  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4998
   Biowin6 (MITI Non-Linear Model):   0.2194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8599
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  78.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5124 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.5
      Log Koc:  2.062 

 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: -1.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+014  hours   (6.012E+012 days)
    Half-Life from Model Lake : 1.574E+015  hours   (6.559E+013 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       1.2e-008        3            1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement