Found 8 results

Search term: MF = 'C_{13}H_{21}N_{2}O_{2}P'
ChemSpider 2D Image | N,N,5,5-Tetramethyl-3-phenyl-1,3,2-oxazaphosphinan-2-amine 2-oxide | C13H21N2O2P

N,N,5,5-Tetramethyl-3-phenyl-1,3,2-oxazaphosphinan-2-amine 2-oxide

  • Molecular FormulaC13H21N2O2P
  • Average mass268.292 Da
  • Monoisotopic mass268.134064 Da
  • ChemSpider ID299138

More details:

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

2H-1,3,2-Oxazaphosphorin-2-amine, tetrahydro-N,N,5,5-tetramethyl-3-phenyl-, 2-oxide [ACD/Index Name]
2-Oxyde de N,N,5,5-tétraméthyl-3-phényl-1,3,2-oxazaphosphinan-2-amine [French] [ACD/IUPAC Name]
N,N,5,5-Tetramethyl-3-phenyl-1,3,2-oxazaphosphinan-2-amin-2-oxid [German] [ACD/IUPAC Name]
N,N,5,5-Tetramethyl-3-phenyl-1,3,2-oxazaphosphinan-2-amine 2-oxide [ACD/IUPAC Name]

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

NSC355708 [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: 334.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 155.9±23.2 °C
Index of Refraction: 1.546
Molar Refractivity: 73.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 43 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 231.8±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-005  (Modified Grain method)
    Subcooled liquid VP: 9.73E-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):  289.9
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5575.3 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 :   5.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.191E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5640
   Biowin2 (Non-Linear Model)     :   0.3262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0638
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3154
 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):  0.013 Pa (9.73E-005 mm Hg)
  Log Koa (Koawin est  ): 9.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.0014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00828 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0155 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.86
      Log Koc:  1.036 

 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 = 0.931 (BCF = 8.536)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+006  hours   (7.085E+004 days)
    Half-Life from Model Lake : 1.855E+007  hours   (7.729E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00509         3.33         1000       
   Water     21.2            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.095           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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