ChemSpider 2D Image | 2-[(octahydro-2H-quinolizin-1-ylmethyl)thio]benzoic acid | C17H23NO2S

2-[(octahydro-2H-quinolizin-1-ylmethyl)thio]benzoic acid

  • Molecular FormulaC17H23NO2S
  • Average mass305.435 Da
  • Monoisotopic mass305.144958 Da
  • ChemSpider ID18496179

More details:

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

2-[(Octahydro-2H-chinolizin-1-ylmethyl)sulfanyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(Octahydro-2H-quinolizin-1-ylmethyl)sulfanyl]benzoic acid [ACD/IUPAC Name]
2-[(octahydro-2H-quinolizin-1-ylmethyl)thio]benzoic acid
Acide 2-[(octahydro-2H-quinolizin-1-ylméthyl)sulfanyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(octahydro-2H-quinolizin-1-yl)methyl]thio]- [ACD/Index Name]
2-[(OCTAHYDRO-1H-QUINOLIZIN-1-YLMETHYL)SULFANYL]BENZOIC ACID
2-{[(OCTAHYDRO-1H-QUINOLIZIN-1-YL)METHYL]SULFANYL}BENZOIC ACID

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 231.7±21.8 °C
Index of Refraction: 1.618
Molar Refractivity: 87.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 20.05
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 20.17
Polar Surface Area: 66 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 248.5±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-008  (Modified Grain method)
    Subcooled liquid VP: 8.7E-007 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):  1.976
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.108E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5737
   Biowin2 (Non-Linear Model)     :   0.2443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3409
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0901
 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):  0.000116 Pa (8.7E-007 mm Hg)
  Log Koa (Koawin est  ): 14.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  68.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.483 
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4745 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8951
      Log Koc:  3.952 

 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: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.63E+008  hours   (1.929E+007 days)
    Half-Life from Model Lake : 5.051E+009  hours   (2.105E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       3.46e-005       3.23         1000       
   Water     10.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.12            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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