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Search term: MF = 'C_{11}H_{18}NO_{4}P'
ChemSpider 2D Image | Diisopropyl 3-pyridinyl phosphate | C11H18NO4P

Diisopropyl 3-pyridinyl phosphate

  • Molecular FormulaC11H18NO4P
  • Average mass259.239 Da
  • Monoisotopic mass259.097351 Da
  • ChemSpider ID2321486

More details:

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

Diisopropyl 3-pyridinyl phosphate [ACD/IUPAC Name]
Diisopropyl-3-pyridinylphosphat [German] [ACD/IUPAC Name]
Phosphate de diisopropyle et de 3-pyridinyle [French] [ACD/IUPAC Name]
Phosphoric acid, bis(1-methylethyl) 3-pyridinyl ester [ACD/Index Name]
3-(Diisopropoxyphosphinyloxy)-pyridine
3-DIPROPAN-2-YLOXYPHOSPHORYLOXYPYRIDINE
4-21-00-00412 [Beilstein]
78218-73-2 [RN]
Diisopropyl, (3-pyridyl)phosphorate
dipropan-2-yl pyridin-3-yl phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0210487 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 305.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 138.3±22.9 °C
Index of Refraction: 1.480
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.98
ACD/KOC (pH 5.5): 153.30
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.09
ACD/KOC (pH 7.4): 155.37
Polar Surface Area: 67 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 226.8±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000101  (Modified Grain method)
    Subcooled liquid VP: 0.000323 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):  616.2
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0061e+005 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 :   3.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.591E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -7.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0047
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9725
 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):  0.0431 Pa (0.000323 mm Hg)
  Log Koa (Koawin est  ): 9.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-005 
       Octanol/air (Koa) model:  0.000986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00251 
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.0731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8949 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.52
      Log Koc:  1.952 

 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 = -0.098 (BCF = 0.7978)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+006  hours   (1.047E+005 days)
    Half-Life from Model Lake : 2.742E+007  hours   (1.143E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  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       0.00382         3.17         1000       
   Water     27.2            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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