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ChemSpider 2D Image | Dimephosphon | C8H17O4P

Dimephosphon

  • Molecular FormulaC8H17O4P
  • Average mass208.192 Da
  • Monoisotopic mass208.086441 Da
  • ChemSpider ID108970

More details:






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

(2-Méthyl-4-oxo-2-pentanyl)phosphonate de diméthyle [French] [ACD/IUPAC Name]
14394-26-4 [RN]
Dimephosphon
Dimethyl (2-methyl-4-oxo-2-pentanyl)phosphonate [ACD/IUPAC Name]
Dimethyl P-(1,1-dimethyl-3-oxobutyl)phosphonate
Dimethyl-(2-methyl-4-oxo-2-pentanyl)phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-(1,1-dimethyl-3-oxobutyl)-, dimethyl ester [ACD/Index Name]
(1,1-dimethyl-3-oxobutyl)phosphonic acid dimethyl ester
2-dimethoxyphosphoryl-2-methylpentan-4-one
4-dimethoxyphosphoryl-4-methylpentan-2-one
More...

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

136CQC28US [DBID]
UNII:136CQC28US [DBID]
UNII-136CQC28US [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 279.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 136.9±42.9 °C
Index of Refraction: 1.422
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.74
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.74
Polar Surface Area: 62 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 194.6±3.0 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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00826  (Modified Grain method)
    Subcooled liquid VP: 0.0112 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):  7.032e+004
       log Kow used: -0.29 (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:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.218E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -7.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4713
   Biowin2 (Non-Linear Model)     :   0.1068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3296
   Biowin6 (MITI Non-Linear Model):   0.1511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2619
 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):  1.49 Pa (0.0112 mm Hg)
  Log Koa (Koawin est  ): 6.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-006 
       Octanol/air (Koa) model:  1.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-005 
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.000125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8742 E-12 cm3/molecule-sec
      Half-Life =     1.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.7
      Log Koc:  2.003 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.288E+005  hours   (1.787E+004 days)
    Half-Life from Model Lake : 4.678E+006  hours   (1.949E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0273          37.3         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 969 hr




                    

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