ChemSpider 2D Image | Phenyl phosphorodiamidate | C6H9N2O2P

Phenyl phosphorodiamidate

  • Molecular FormulaC6H9N2O2P
  • Average mass172.122 Da
  • Monoisotopic mass172.040161 Da
  • ChemSpider ID73959

More details:






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

7450-69-3 [RN]
Phenyl phosphorodiamidate [ACD/IUPAC Name]
Phenylphosphorodiamidat [German] [ACD/IUPAC Name]
Phosphorodiamidate de phényle [French] [ACD/IUPAC Name]
Phosphorodiamidic acid, phenyl ester [ACD/Index Name]
[(diaminophosphoryl)oxy]benzene
231-218-6 [EINECS]
amino(anilino)phosphinate
diaminophenoxyphosphino-1-one
diaminophosphoryloxybenzene
More...

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

AI3-51284 [DBID]
ZINC02560529 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A13562
      26-36/37-60 Alfa Aesar A13562
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13562
      H302-H315-H319-H335 Alfa Aesar A13562
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13562
      Warning Alfa Aesar A13562

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

Density: 1.3±0.1 g/cm3
Boiling Point: 313.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.6±23.2 °C
Index of Refraction: 1.572
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.21
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.21
Polar Surface Area: 88 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 128.4±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000524  (Modified Grain method)
    Subcooled liquid VP: 0.00139 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):  2.73e+005
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7661e+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 :   3.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -9.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.9140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8408  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2412
   Biowin6 (MITI Non-Linear Model):   0.1367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.185 Pa (0.00139 mm Hg)
  Log Koa (Koawin est  ): 9.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  0.000275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000584 
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.0215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6141 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+008  hours   (8.627E+006 days)
    Half-Life from Model Lake : 2.259E+009  hours   (9.411E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.74e-005       4.38         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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