ChemSpider 2D Image | (3R,8aR)-3-Methoxy-5-methyl-8,8a-dihydro-1H,6H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one 3-oxide | C8H11O6P

(3R,8aR)-3-Methoxy-5-methyl-8,8a-dihydro-1H,6H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one 3-oxide

  • Molecular FormulaC8H11O6P
  • Average mass234.143 Da
  • Monoisotopic mass234.029327 Da
  • ChemSpider ID7852610
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,8aR) 3-Oxyde de 3-méthoxy-5-méthyl-8,8a-dihydro-1H,6H-furo[3,4-e][1,3,2]dioxaphosphépin-6-one [French] [ACD/IUPAC Name]
(3R,8aR)-3-Methoxy-5-methyl-8,8a-dihydro-1H,6H-furo[3,4-e][1,3,2]dioxaphosphepin-6-on-3-oxid [German] [ACD/IUPAC Name]
(3R,8aR)-3-Methoxy-5-methyl-8,8a-dihydro-1H,6H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one 3-oxide [ACD/IUPAC Name]
1H,6H-Furo[3,4-e][1,3,2]dioxaphosphepin-6-one, 8,8a-dihydro-3-methoxy-5-methyl-, 3-oxide, (3R,8aR)- [ACD/Index Name]
144773-26-2 [RN]
1H,6H-Furo(3,4-e)(1,3,2)dioxaphosphepin-6-one, 8,8a-dihydro-3-methoxy-5-methyl-, 3-oxide, (3R-cis)-
Cyclophostin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 338.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 172.0±48.2 °C
Index of Refraction: 1.495
Molar Refractivity: 48.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.09
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.09
Polar Surface Area: 81 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 165.5±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    Subcooled liquid VP: 5.51E-005 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):  4.432e+005
       log Kow used: -1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7458e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.593E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1242
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9757  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5667
   Biowin6 (MITI Non-Linear Model):   0.4317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1752
 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):  0.00735 Pa (5.51E-005 mm Hg)
  Log Koa (Koawin est  ): 5.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000408 
       Octanol/air (Koa) model:  2.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0145 
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  1.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0296 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  475.3
      Log Koc:  2.677 

 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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.529E+005  hours   (3.137E+004 days)
    Half-Life from Model Lake : 8.213E+006  hours   (3.422E+005 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       0.0256          1.87         1000       
   Water     39.8            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 543 hr




                    

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