ChemSpider 2D Image | Diethyl [2-(2,4-dichlorophenyl)-5-(methylamino)-1,3-oxazol-4-yl]phosphonate | C14H17Cl2N2O4P

Diethyl [2-(2,4-dichlorophenyl)-5-(methylamino)-1,3-oxazol-4-yl]phosphonate

  • Molecular FormulaC14H17Cl2N2O4P
  • Average mass379.176 Da
  • Monoisotopic mass378.030304 Da
  • ChemSpider ID1495410

More details:

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

[2-(2,4-Dichlorophényl)-5-(méthylamino)-1,3-oxazol-4-yl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [2-(2,4-dichlorophenyl)-5-(methylamino)-1,3-oxazol-4-yl]phosphonate [ACD/IUPAC Name]
Diethyl-[2-(2,4-dichlorphenyl)-5-(methylamino)-1,3-oxazol-4-yl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[2-(2,4-dichlorophenyl)-5-(methylamino)-4-oxazolyl]-, diethyl ester [ACD/Index Name]
2-(2,4-dichlorophenyl)-4-diethoxyphosphoryl-N-methyl-1,3-oxazol-5-amine
304880-55-5 [RN]
diethyl (2-(2,4-dichlorophenyl)-5-(methylamino)oxazol-4-yl)phosphonate

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

ChemDiv1_019604 [DBID]
ZINC02345172 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 502.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.9±32.9 °C
Index of Refraction: 1.558
Molar Refractivity: 88.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.72
ACD/KOC (pH 5.5): 792.21
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.72
ACD/KOC (pH 7.4): 792.21
Polar Surface Area: 83 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 274.1±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-008  (Modified Grain method)
    Subcooled liquid VP: 2.54E-007 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):  29.09
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1757.7 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 :   2.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -13.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0316
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8131  (months      )
   Biowin4 (Primary Survey Model) :   2.8616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4366
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7193
 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):  3.39E-005 Pa (2.54E-007 mm Hg)
  Log Koa (Koawin est  ): 15.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0886 
       Octanol/air (Koa) model:  824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.762 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6827 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  461.6
      Log Koc:  2.664 

 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 = 1.239 (BCF = 17.34)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.731E+011  hours   (1.971E+010 days)
    Half-Life from Model Lake : 5.161E+012  hours   (2.15E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       6.08e-008       5.17         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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