ChemSpider 2D Image | 2-Methyl-2-propanyl 4-{2-[2-(hydroxymethyl)-1,3-dithian-2-yl]ethyl}-3-methylene-1-piperidinecarboxylate | C18H31NO3S2

2-Methyl-2-propanyl 4-{2-[2-(hydroxymethyl)-1,3-dithian-2-yl]ethyl}-3-methylene-1-piperidinecarboxylate

  • Molecular FormulaC18H31NO3S2
  • Average mass373.574 Da
  • Monoisotopic mass373.174530 Da
  • ChemSpider ID9947881

More details:

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

1-Piperidinecarboxylic acid, 4-[2-[2-(hydroxymethyl)-1,3-dithian-2-yl]ethyl]-3-methylene-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-{2-[2-(hydroxymethyl)-1,3-dithian-2-yl]ethyl}-3-methylene-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-{2-[2-(hydroxymethyl)-1,3-dithian-2-yl]ethyl}-3-methylen-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-{2-[2-(Hydroxyméthyl)-1,3-dithian-2-yl]éthyl}-3-méthylène-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
461015-58-7 [RN]
tert-butyl 4-{2-[2-(hydroxymethyl)-1,3-dithian-2-yl]ethyl}-3-methylidenepiperidine-1-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 496.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 253.9±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.92
ACD/KOC (pH 5.5): 3151.76
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.92
ACD/KOC (pH 7.4): 3151.76
Polar Surface Area: 100 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 318.6±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 6.93E-009 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):  0.04375
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -12.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4401
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0626  (months      )
   Biowin4 (Primary Survey Model) :   3.3250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1463
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6880
 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):  9.24E-007 Pa (6.93E-009 mm Hg)
  Log Koa (Koawin est  ): 18.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  1.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2927 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6462
      Log Koc:  3.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.815 (BCF = 6534)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+011  hours   (1.158E+010 days)
    Half-Life from Model Lake : 3.033E+012  hours   (1.264E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       1.81e-006       2.22         1000       
   Water     2.77            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  44.4            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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