Found 18 results

Search term: MF = 'C_{23}H_{37}NO_{7}S'
ChemSpider 2D Image | 2-Methyl-2-propanyl (2R,3S)-3-(methoxymethoxy)-2-(4-{[(4-methylphenyl)sulfonyl]oxy}butyl)-1-piperidinecarboxylate | C23H37NO7S

2-Methyl-2-propanyl (2R,3S)-3-(methoxymethoxy)-2-(4-{[(4-methylphenyl)sulfonyl]oxy}butyl)-1-piperidinecarboxylate

  • Molecular FormulaC23H37NO7S
  • Average mass471.607 Da
  • Monoisotopic mass471.229065 Da
  • ChemSpider ID10020457

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-3-(Méthoxyméthoxy)-2-(4-{[(4-méthylphényl)sulfonyl]oxy}butyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-Piperidinecarboxylic acid, 3-(methoxymethoxy)-2-[4-[[(4-methylphenyl)sulfonyl]oxy]butyl]-, 1,1-dimethylethyl ester, (2R,3S)- [ACD/Index Name]
2-Methyl-2-propanyl (2R,3S)-3-(methoxymethoxy)-2-(4-{[(4-methylphenyl)sulfonyl]oxy}butyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2R,3S)-3-(methoxymethoxy)-2-(4-{[(4-methylphenyl)sulfonyl]oxy}butyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 559.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.2±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 364.55
ACD/KOC (pH 5.5): 2373.08
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 364.55
ACD/KOC (pH 7.4): 2373.08
Polar Surface Area: 100 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 396.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-011  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  0.1524
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -12.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2214
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8059  (months      )
   Biowin4 (Primary Survey Model) :   3.1195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2567
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2356
 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):  5.6E-007 Pa (4.2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0761 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8206
      Log Koc:  3.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.743E-019  L/mol-sec
  Kb Half-Life at pH 8: 2.254E+016  years  
  Kb Half-Life at pH 7: 2.254E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.774 (BCF = 594.5)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+011  hours   (4.452E+009 days)
    Half-Life from Model Lake : 1.166E+012  hours   (4.857E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       1.67e-005       3.95         1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.74            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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