ChemSpider 2D Image | 1,1',1''-Phosphoryltriazepane | C18H36N3OP

1,1',1''-Phosphoryltriazepane

  • Molecular FormulaC18H36N3OP
  • Average mass341.472 Da
  • Monoisotopic mass341.259613 Da
  • ChemSpider ID213032

More details:

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

1,1',1''-Phosphoryltriazepan [German] [ACD/IUPAC Name]
1,1',1''-Phosphoryltriazepane [ACD/IUPAC Name]
1,1',1''-Phosphoryltriazépane [French] [ACD/IUPAC Name]
1H-Azepine, 1-[bis(hexahydro-1H-azepin-1-yl)phosphinyl]hexahydro- [ACD/Index Name]
1H-AZEPINE,1,1',1''-PHOSPHINYLIDYNETRIS[HEXAHYDRO- (9CI)
24304-61-8 [RN]
28080-46-8 [RN]

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

NSC221654 [DBID]
NSC53753 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.7±19.6 °C
Index of Refraction: 1.535
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 8.89
ACD/KOC (pH 5.5): 47.03
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 100.35
ACD/KOC (pH 7.4): 531.04
Polar Surface Area: 37 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 313.5±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-006 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):  0.1938
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  959.06 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.856E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -9.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5850
   Biowin2 (Non-Linear Model)     :   0.1370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0513
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3242
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 14.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  70.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.5607 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.751E+004
      Log Koc:  4.942 

 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 = 3.408 (BCF = 2557)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.912E+007  hours   (2.463E+006 days)
    Half-Life from Model Lake :  6.45E+008  hours   (2.687E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000155        1.57         1000       
   Water     6.39            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  29.2            8.1e+003     0          
     Persistence Time: 2.55e+003 hr

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