ChemSpider 2D Image | Diethyl 3-quinolinyl phosphate | C13H16NO4P

Diethyl 3-quinolinyl phosphate

  • Molecular FormulaC13H16NO4P
  • Average mass281.244 Da
  • Monoisotopic mass281.081696 Da
  • ChemSpider ID2295246

More details:

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

3-(Diethoxyphosphinyloxy)-quinoline
3-Chinolinyl-diethylphosphat [German] [ACD/IUPAC Name]
Diethyl 3-quinolinyl phosphate [ACD/IUPAC Name]
Phosphate de diéthyle et de 3-quinoléinyle [French] [ACD/IUPAC Name]
Phosphoric acid, diethyl 3-quinolinyl ester [ACD/Index Name]
Phosphoric acid, diethyl 3-quinolyl ester
3-Quinolinol, diethylphosphate (1:1)
Ro 3-0419
TC2352700

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

Density: 1.2±0.1 g/cm3
Boiling Point: 368.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 176.6±22.9 °C
Index of Refraction: 1.557
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.06
ACD/KOC (pH 5.5): 358.98
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.08
ACD/KOC (pH 7.4): 359.26
Polar Surface Area: 67 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 227.2±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-006  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  172
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16280 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 :   2.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.960E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -9.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9276
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1791
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6833
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.0578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1295 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  415.9
      Log Koc:  2.619 

 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 = 0.289 (BCF = 1.946)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.743E+007  hours   (1.976E+006 days)
    Half-Life from Model Lake : 5.175E+008  hours   (2.156E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.000195        4.27         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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