ChemSpider 2D Image | 3-(4-Methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.1~3,7~]decan]-4-yl)phenyl dihydrogen phosphate | C18H23O7P

3-(4-Methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)phenyl dihydrogen phosphate

  • Molecular FormulaC18H23O7P
  • Average mass382.345 Da
  • Monoisotopic mass382.118134 Da
  • ChemSpider ID58161

More details:

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

3-(4-Methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)phenyl dihydrogen phosphate [ACD/IUPAC Name]
Phenol, 3-(4-methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)-, dihydrogen phosphate [ACD/Index Name]
(3-{3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetan]-3'-yl}phenoxy)phosphonic acid
[3-(3'-methoxy-3'-spiro[adamantane-2,4'-dioxetane]yl)phenyl] dihydrogen phosphate
[3-(3-methoxyspiro[1,2-dioxetane-4,2'-adamantane]-3-yl)phenyl] dihydrogen phosphate
[3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] dihydrogen phosphate
122341-56-4 [RN]
3-(2'-Spiroadamantane)-4-Methoxy-4-(3''-Phosphoryloxy)Phenyl-1,2-Dioxetane
3-(4-methoxyspiro[1,2-dioxetane-3,2'-tricyclo[3.3.1.13,7]decan]-4-yl)phenyl dihydrogen phosphate
3-(4'-Methoxyspiro[adamantane-2,3'-[1,2]dioxetan]-4'-yl)phenyl dihydrogen phosphate
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AMPPD, 1,2 - dioxo-cyclohexane derivatives, is a new biochemistry ultrasensitive alkaline phosphatase substrate. MedChem Express HY-15906
      Biochemical assay reagents MedChem Express HY-15906
      Biochemical Reagent MedChem Express HY-15906
      Biochemical Reagent; MedChem Express HY-15906

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

Density: 1.5±0.1 g/cm3
Boiling Point: 548.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 285.6±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -1.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 259.2±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) =  4.20

 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):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  1.017
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.998E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1497
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9213  (months      )
   Biowin4 (Primary Survey Model) :   2.9795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1070
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9932
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 18.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  5.7E+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 =  30.5775 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.198 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    :  1131
      Log Koc:  3.054 

 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 = 2.535 (BCF = 342.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.855E+012  hours   (2.856E+011 days)
    Half-Life from Model Lake : 7.479E+013  hours   (3.116E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       2.57e-006       8.4          1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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