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Search term: MF = 'C_{28}H_{37}NO_{7}'
ChemSpider 2D Image | 4-(4-Methoxyphenyl)butyl (2S)-1-[(3,4,5-trimethoxyphenyl)acetyl]-2-piperidinecarboxylate | C28H37NO7

4-(4-Methoxyphenyl)butyl (2S)-1-[(3,4,5-trimethoxyphenyl)acetyl]-2-piperidinecarboxylate

  • Molecular FormulaC28H37NO7
  • Average mass499.596 Da
  • Monoisotopic mass499.256989 Da
  • ChemSpider ID8133201

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-[2-(3,4,5-Triméthoxyphényl)acétyl]-2-pipéridinecarboxylate de 4-(4-méthoxyphényl)butyle [French] [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, 1-[2-(3,4,5-trimethoxyphenyl)acetyl]-, 4-(4-methoxyphenyl)butyl ester, (2S)- [ACD/Index Name]
4-(4-Methoxyphenyl)butyl (2S)-1-[(3,4,5-trimethoxyphenyl)acetyl]-2-piperidinecarboxylate [ACD/IUPAC Name]
4-(4-Methoxyphenyl)butyl-(2S)-1-[(3,4,5-trimethoxyphenyl)acetyl]-2-piperidincarboxylat [German] [ACD/IUPAC Name]
(S)-1-[2-(3,4,5-Trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
4-(4-methoxyphenyl)butyl (2S)-1-[(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-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: 657.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.3±31.5 °C
Index of Refraction: 1.542
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 651.73
ACD/KOC (pH 5.5): 3596.77
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 651.73
ACD/KOC (pH 7.4): 3596.77
Polar Surface Area: 84 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 433.3±3.0 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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-010 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):  0.02046
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -13.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5310
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7989  (months      )
   Biowin4 (Primary Survey Model) :   3.7327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6562
   Biowin6 (MITI Non-Linear Model):   0.3497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3450
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  2.55E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.8141 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.874E+006
      Log Koc:  6.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.251E-003  L/mol-sec
  Kb Half-Life at pH 8:      17.555  years  
  Kb Half-Life at pH 7:     175.546  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.399 (BCF = 2508)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+012  hours   (1.106E+011 days)
    Half-Life from Model Lake : 2.896E+013  hours   (1.207E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       2e-005          1.08         1000       
   Water     4.82            1.44e+003    1000       
   Soil      66.3            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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