ChemSpider 2D Image | Diphenyl (1-phenyl-2-propanyl)phosphoramidate | C21H22NO3P

Diphenyl (1-phenyl-2-propanyl)phosphoramidate

  • Molecular FormulaC21H22NO3P
  • Average mass367.378 Da
  • Monoisotopic mass367.133728 Da
  • ChemSpider ID88733

More details:






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

(1-Phényl-2-propanyl)phosphoramidate de diphényle [French] [ACD/IUPAC Name]
Diphenyl (1-phenyl-2-propanyl)phosphoramidate [ACD/IUPAC Name]
Diphenyl-(1-phenyl-2-propanyl)phosphoramidat [German] [ACD/IUPAC Name]
Phosphoramidic acid, N-(1-methyl-2-phenylethyl)-, diphenyl ester [ACD/Index Name]
7761-65-1 [RN]
82123-98-6 [RN]
Diphenyl N-(1-methyl-2-phenylethyl)phosphoramidate
DIPHENYL(1-PHENYLPROPAN-2-YL)PHOSPHORAMIDATE
N-(α-Methylphenethyl)phosphoramidic acid diphenyl ester
N-(α-Methylphenethyl)phosphoramidic acid diphenyl ester
More...

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

BRN 2892823 [DBID]
NSC 95205 [DBID]
NSC95205 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.5±26.8 °C
Index of Refraction: 1.584
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2965.26
ACD/KOC (pH 5.5): 10638.93
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2965.26
ACD/KOC (pH 7.4): 10638.93
Polar Surface Area: 57 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 308.9±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-008  (Modified Grain method)
    Subcooled liquid VP: 9.43E-008 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):  0.2024
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73154 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 :   6.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.302E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -8.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0116
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3635
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3080
 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):  1.26E-005 Pa (9.43E-008 mm Hg)
  Log Koa (Koawin est  ): 13.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0810 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 3.249 (BCF = 1776)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.663E+007  hours   (6.927E+005 days)
    Half-Life from Model Lake : 1.814E+008  hours   (7.557E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00384         4.07         1000       
   Water     7.57            900          1000       
   Soil      69.5            1.8e+003     1000       
   Sediment  22.9            8.1e+003     0          
     Persistence Time: 2.31e+003 hr




                    

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