ChemSpider 2D Image | methylconiine | C9H19N

methylconiine

  • Molecular FormulaC9H19N
  • Average mass141.254 Da
  • Monoisotopic mass141.151749 Da
  • ChemSpider ID300410

More details:






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

1-Methyl-2-propylpiperidin [German] [ACD/IUPAC Name]
1-Methyl-2-propylpiperidine [ACD/IUPAC Name]
1-Méthyl-2-propylpipéridine [French] [ACD/IUPAC Name]
553-75-3 [RN]
methylconiine
Methylconiine, (R)-
Piperidine, 1-methyl-2-propyl- [ACD/Index Name]
125133-94-0 [RN]
6032-02-6 [RN]
coniine, methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC363749 [DBID]
O8S29QK9FX [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 173.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 52.5±4.8 °C
Index of Refraction: 1.441
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.68
Polar Surface Area: 3 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 171.6±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3428
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6238.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.856E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -2.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4750
   Biowin2 (Non-Linear Model)     :   0.2279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3981
   Biowin6 (MITI Non-Linear Model):   0.3368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7865
 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):  131 Pa (0.985 mm Hg)
  Log Koa (Koawin est  ): 5.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-008 
       Octanol/air (Koa) model:  4.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.25E-007 
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  3.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.2129 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  669.5
      Log Koc:  2.826 

 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 = 1.455 (BCF = 28.54)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.111  hours
    Half-Life from Model Lake :      199.1  hours   (8.294 days)

 Removal In Wastewater Treatment:
    Total removal:               8.44  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.08  percent
    Total to Air:                4.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           2.29         1000       
   Water     17.7            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 837 hr




                    

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