ChemSpider 2D Image | Methyl(1,2,3,6-tetrahydropyridinium-4-yl)phosphinate | C6H12NO2P


  • Molecular FormulaC6H12NO2P
  • Average mass161.139 Da
  • Monoisotopic mass161.060562 Da
  • ChemSpider ID5319

More details:

Featured data source

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

Acide méthyl(1,2,3,6-tétrahydro-4-pyridinyl)phosphinique [French] [ACD/IUPAC Name]
Methyl(1,2,3,6-tetrahydro-4-pyridinyl)phosphinic acid [ACD/IUPAC Name]
Methyl(1,2,3,6-tetrahydro-4-pyridinyl)phosphinsäure [German] [ACD/IUPAC Name]
methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid
Phosphinic acid, P-methyl-P-(1,2,3,6-tetrahydro-4-pyridinyl)- [ACD/Index Name]
(1,2,5,6-Tetrahydropyridin-4-yl)methylphosphinic acid
(1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid
(R)-methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid

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

EU-0101264 [DBID]
Lopac-T-200 [DBID]
NCGC00015993-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±6.0 kJ/mol
Flash Point: 206.1±28.7 °C
Index of Refraction: 1.500
Molar Refractivity: 39.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -3.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 133.9±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-005  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  1e+006
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.407E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8247
   Biowin2 (Non-Linear Model)     :   0.8618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8675  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3318
   Biowin6 (MITI Non-Linear Model):   0.1607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5002
 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):  0.00929 Pa (6.97E-005 mm Hg)
  Log Koa (Koawin est  ): 8.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  0.000223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.0175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.6951 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.67
      Log Koc:  1.374 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.432E+007  hours   (3.097E+006 days)
    Half-Life from Model Lake : 8.108E+008  hours   (3.378E+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       0.000238        1.07         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr


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