ChemSpider 2D Image | 1-[2-METHOXY-4-(METHYLSULFANYL)BENZOYL]-4-METHYLPIPERIDINE | C15H21NO2S

1-[2-METHOXY-4-(METHYLSULFANYL)BENZOYL]-4-METHYLPIPERIDINE

  • Molecular FormulaC15H21NO2S
  • Average mass279.398 Da
  • Monoisotopic mass279.129303 Da
  • ChemSpider ID740166

More details:

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

(2-Methoxy-4-methylsulfanyl-phenyl)-(4-methyl-piperidin-1-yl)-methanone
[2-Methoxy-4-(methylsulfanyl)phenyl](4-methyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
[2-Methoxy-4-(methylsulfanyl)phenyl](4-methyl-1-piperidinyl)methanone [ACD/IUPAC Name]
[2-Méthoxy-4-(méthylsulfanyl)phényl](4-méthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
1-[2-METHOXY-4-(METHYLSULFANYL)BENZOYL]-4-METHYLPIPERIDINE
Methanone, [2-methoxy-4-(methylthio)phenyl](4-methyl-1-piperidinyl)- [ACD/Index Name]
(2-methoxy-4-methylsulfanylphenyl)-(4-methylpiperidin-1-yl)methanone
[2-methoxy-4-(methylsulfanyl)phenyl](4-methylpiperidin-1-yl)methanone
1-[2-methoxy-4-(methylthio)benzoyl]-4-methylpiperidine
2-methoxy-4-methylthiophenyl 4-methylpiperidyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03031233 [DBID]
ZINC00380457 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 446.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.5±27.3 °C
Index of Refraction: 1.575
Molar Refractivity: 80.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.76
ACD/KOC (pH 5.5): 1267.33
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.76
ACD/KOC (pH 7.4): 1267.33
Polar Surface Area: 55 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 242.4±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  30.56
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.705 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.988E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -8.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9566
   Biowin2 (Non-Linear Model)     :   0.9817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3200
   Biowin6 (MITI Non-Linear Model):   0.1095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5194
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 12.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.6196 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2500
      Log Koc:  3.398 

 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 = 1.755 (BCF = 56.91)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.884E+007  hours   (1.618E+006 days)
    Half-Life from Model Lake : 4.237E+008  hours   (1.765E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000207        1.62         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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