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ChemSpider 2D Image | Octahydro-2H-quinolizin-1-ylmethyl 2-methylbenzoate | C18H25NO2

Octahydro-2H-quinolizin-1-ylmethyl 2-methylbenzoate

  • Molecular FormulaC18H25NO2
  • Average mass287.397 Da
  • Monoisotopic mass287.188538 Da
  • ChemSpider ID2351827

More details:

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

2-Méthylbenzoate d'octahydro-2H-quinolizin-1-ylméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-, (octahydro-2H-quinolizin-1-yl)methyl ester [ACD/Index Name]
Octahydro-2H-chinolizin-1-ylmethyl-2-methylbenzoat [German] [ACD/IUPAC Name]
Octahydro-2H-quinolizin-1-ylmethyl 2-methylbenzoate [ACD/IUPAC Name]
(OCTAHYDRO-1H-QUINOLIZIN-1-YL)METHYL 2-METHYLBENZOATE
OCTAHYDRO-1H-QUINOLIZIN-1-YLMETHYL 2-METHYLBENZOATE

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

AG-690/34549004 [DBID]
TimTec1_000566 [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: 392.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 130.1±11.3 °C
Index of Refraction: 1.560
Molar Refractivity: 83.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 4.94
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 6.47
ACD/KOC (pH 7.4): 29.48
Polar Surface Area: 30 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 259.6±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-006  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  15.89
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.187E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -5.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6343
   Biowin2 (Non-Linear Model)     :   0.7960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4027
   Biowin6 (MITI Non-Linear Model):   0.1750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5556
 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):  0.00479 Pa (3.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  0.444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9587 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.478E+004
      Log Koc:  4.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.879 (BCF = 756.1)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.704E+004  hours   (1543 days)
    Half-Life from Model Lake : 4.042E+005  hours   (1.684E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0773          3.72         1000       
   Water     12.3            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  13              8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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