Found 11 results

Search term: MF = 'C_{19}H_{18}NO_{3}P'
ChemSpider 2D Image | MFCD00159424 | C19H18NO3P

MFCD00159424

  • Molecular FormulaC19H18NO3P
  • Average mass339.325 Da
  • Monoisotopic mass339.102417 Da
  • ChemSpider ID369288

More details:

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

33985-75-0 [RN]
Benzylphosphoramidate de diphényle [French] [ACD/IUPAC Name]
diphenyl benzylamidophosphate|DIPHENYL N-BENZYLPHOSPHORAMIDATE
Diphenyl benzylphosphoramidate [ACD/IUPAC Name]
Diphenyl N-(phenylmethyl)phosphoramidate
Diphenyl-benzylphosphoramidat [German] [ACD/IUPAC Name]
MFCD00159424
Phosphoramidic acid, N-(phenylmethyl)-, diphenyl ester [ACD/Index Name]
benzyl(diphenoxyphosphoryl)amine
Benzyl-phosphoramidic acid diphenyl ester
More...

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

MLS000587030 [DBID]
NCIOpen2_009510 [DBID]
NSC87424 [DBID]
SMR000211043 [DBID]
ZINC01562086 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.4±26.8 °C
Index of Refraction: 1.599
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 717.50
ACD/KOC (pH 5.5): 3853.01
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 717.50
ACD/KOC (pH 7.4): 3853.01
Polar Surface Area: 57 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 275.5±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-008  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  1.786
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7812 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 :   3.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -8.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9703
   Biowin2 (Non-Linear Model)     :   0.9731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2298
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0518
 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):  3.2E-005 Pa (2.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  2.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.772 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2595 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7257
      Log Koc:  3.861 

 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 = 2.550 (BCF = 354.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+007  hours   (1.173E+006 days)
    Half-Life from Model Lake : 3.072E+008  hours   (1.28E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00124         5.32         1000       
   Water     10.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.19            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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