ChemSpider 2D Image | 2-Naphthyl (2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate | C16H19O9P

2-Naphthyl (2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate

  • Molecular FormulaC16H19O9P
  • Average mass386.290 Da
  • Monoisotopic mass386.076660 Da
  • ChemSpider ID2300173
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

2-Naphthyl (2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate [ACD/IUPAC Name]
2-Naphthyl-(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexylhydrogenphosphat [German] [ACD/IUPAC Name]
Hydrogénophosphate de 2-naphtyle et de (2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyle [French] [ACD/IUPAC Name]
Phosphoric acid, 2-naphthalenyl (2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl ester [ACD/Index Name]
137888-44-9 [RN]
142741-73-9 [RN]
2-Naphthyl-myo-inositol 1-phosphate
2-NAPHTHYL-MYO-INOSITOL 1-PHOSPHONATE
2-Nmip
DL-myo-Inositol, 1-(2-naphthalenyl hydrogen phosphate)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 600.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 316.8±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -4.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 97.4±5.0 dyne/cm
Molar Volume: 229.6±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) =  -0.95

 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):  2.394e+004
       log Kow used: -0.95 (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 :   3.34E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.374E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -18.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3573
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9377  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5008
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0686
 Ready Biodegradability Prediction:   YES

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  ): 17.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.02E+005 
   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 = 152.4073 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 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    :  15.49
      Log Koc:  1.190 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.445E+017  hours   (1.436E+016 days)
    Half-Life from Model Lake : 3.759E+018  hours   (1.566E+017 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       7.77e-010       1.68         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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