ChemSpider 2D Image | 2-Methoxy-4H-1,3,2-benzodioxaphosphinine 2-oxide | C8H9O4P

2-Methoxy-4H-1,3,2-benzodioxaphosphinine 2-oxide

  • Molecular FormulaC8H9O4P
  • Average mass200.128 Da
  • Monoisotopic mass200.023849 Da
  • ChemSpider ID106645

More details:

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

2-Methoxy-4H-1,3,2-benzodioxaphosphinin-2-oxid [German] [ACD/IUPAC Name]
2-Methoxy-4H-1,3,2-benzodioxaphosphinine 2-oxide [ACD/IUPAC Name]
2-Oxyde de 2-méthoxy-4H-1,3,2-benzodioxaphosphinine [French] [ACD/IUPAC Name]
3735-80-6 [RN]
4H-1,3,2-Benzodioxaphosphorin, 2-methoxy-, 2-oxide [ACD/Index Name]
4H-1,3,2-Benzodioxaphosphorin, 2-methoxy-, 2-oxide (9CI)
2-Methoxy-4H-1,3,2-benzodioxaphosphorin 2-oxide
39488-10-3 [RN]
4H-1,3,2-BENZODIOXAPHOSPHORIN, 2-METHOXY-, 2-OXIDE(9CI)
MFCD01705651
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-27203 [DBID]
BRN 1875269 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 252.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 120.5±45.7 °C
Index of Refraction: 1.530
Molar Refractivity: 45.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.30
ACD/KOC (pH 5.5): 98.96
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.30
ACD/KOC (pH 7.4): 98.96
Polar Surface Area: 55 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 148.6±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000681  (Modified Grain method)
    Subcooled liquid VP: 0.00176 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):  4929
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.638E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -5.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9662
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9106  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0243  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2490
   Biowin6 (MITI Non-Linear Model):   0.1486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8945
 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):  0.235 Pa (0.00176 mm Hg)
  Log Koa (Koawin est  ): 6.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  2.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000462 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.000183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3381 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.49
      Log Koc:  1.060 

 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 = -0.626 (BCF = 0.2368)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.451E+004  hours   (1021 days)
    Half-Life from Model Lake : 2.675E+005  hours   (1.114E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.457           9.75         1000       
   Water     37.1            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 486 hr

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