ChemSpider 2D Image | Trimethyl-Verkade's Superbase | C9H21N4P

Trimethyl-Verkade's Superbase

  • Molecular FormulaC9H21N4P
  • Average mass216.264 Da
  • Monoisotopic mass216.150391 Da
  • ChemSpider ID3397532

More details:

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

Trimethyl-Verkade's Superbase
120666-13-9 [RN]
2,5,8,9-Tetraaza-1-phosphabicyclo[3.3.3]undecane, 2,8,9-trimethyl- [ACD/Index Name]
2,8,9-Trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecan [German] [ACD/IUPAC Name]
2,8,9-Trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane [ACD/IUPAC Name]
2,8,9-Triméthyl-2,5,8,9-tétraaza-1-phosphabicyclo[3.3.3]undécane [French] [ACD/IUPAC Name]
LK9MJR52XE
MFCD00269837
Proazaphosphatrane
UNII:LK9MJR52XE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4970285 [DBID]
463558_ALDRICH [DBID]

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

Density:
Boiling Point: 263.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 113.4±27.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -4.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 27 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000812  (Modified Grain method)
    Subcooled liquid VP: 0.00374 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):  3.639e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30143 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.350E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -11.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4393
   Biowin2 (Non-Linear Model)     :   0.0924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1035
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1976
 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):  0.499 Pa (0.00374 mm Hg)
  Log Koa (Koawin est  ): 12.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  2.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8986 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1144
      Log Koc:  3.058 

 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 = 0.205 (BCF = 1.603)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+010  hours   (9.152E+008 days)
    Half-Life from Model Lake : 2.396E+011  hours   (9.984E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.9e-007        3.21         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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