ChemSpider 2D Image | (1S,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl trihydrogen diphosphate | C10H20O7P2

(1S,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl trihydrogen diphosphate

  • Molecular FormulaC10H20O7P2
  • Average mass314.209 Da
  • Monoisotopic mass314.068420 Da
  • ChemSpider ID168502

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl trihydrogen diphosphate [ACD/IUPAC Name]
(1S,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yltrihydrogendiphosphat [German] [ACD/IUPAC Name]
Diphosphoric acid, mono[(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl] ester [ACD/Index Name]
Trihydrogénodiphosphate de (1S,2S,4R)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
(+)-bornyl diphosphate
{[hydroxy({[(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]oxy})phosphoryl]oxy}phosphonic acid
64822-87-3 [RN]
Bornyl pyrophosphate
BP2
Diphosphoric acid, mono(1,7,7-trimethylbicyclo(2.2.1)hept-2-yl) ester, (1R-endo)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 453.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.2±6.0 kJ/mol
Flash Point: 228.2±24.0 °C
Index of Refraction: 1.523
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -5.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 215.2±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) =  1.80

 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):  293.5
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59410 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -15.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2301
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.0875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0021
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3522
 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  ): 17.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  6.92E+004 
   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 =  43.6211 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.942 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    :  2390
      Log Koc:  3.378 

 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 = -0.093 (BCF = 0.807)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+014  hours   (7.905E+012 days)
    Half-Life from Model Lake :  2.07E+015  hours   (8.624E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.31e-007       5.88         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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