ChemSpider 2D Image | 2-DESISOPROPYL-2-PHENYL REPAGLINIDE | C30H34N2O4

2-DESISOPROPYL-2-PHENYL REPAGLINIDE

  • Molecular FormulaC30H34N2O4
  • Average mass486.602 Da
  • Monoisotopic mass486.251862 Da
  • ChemSpider ID8680508

More details:

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

107362-12-9 [RN]
2-DESISOPROPYL-2-PHENYL REPAGLINIDE
2-Ethoxy-4-[2-oxo-2-({2-phenyl-1-[2-(1-piperidinyl)phenyl]ethyl}amino)ethyl]benzoesäure [German] [ACD/IUPAC Name]
2-Ethoxy-4-[2-oxo-2-({2-phenyl-1-[2-(1-piperidinyl)phenyl]ethyl}amino)ethyl]benzoic acid [ACD/IUPAC Name]
2-ethoxy-4-[2-oxo-2-({2-phenyl-1-[2-(piperidin-1-yl)phenyl]ethyl}amino)ethyl]benzoic acid
Acide 2-éthoxy-4-[2-oxo-2-({2-phényl-1-[2-(1-pipéridinyl)phényl]éthyl}amino)éthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-ethoxy-4-[2-oxo-2-[[2-phenyl-1-[2-(1-piperidinyl)phenyl]ethyl]amino]ethyl]- [ACD/Index Name]
1346598-75-1 [RN]
2-ethoxy-4-(2-oxo-2-((2-phenyl-1-(2-(piperidin-1-yl)phenyl)ethyl)amino)ethyl)benzoic acid
2-ethoxy-4-[2-oxo-2-[[2-phenyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoic acid
More...

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

QVW9L5V2LY [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: 719.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.3±3.0 kJ/mol
    Flash Point: 388.7±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 140.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 112.36
    ACD/KOC (pH 5.5): 332.18
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 7.59
    ACD/KOC (pH 7.4): 22.43
    Polar Surface Area: 79 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 408.7±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-016  (Modified Grain method)
    Subcooled liquid VP: 3.44E-013 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):  0.002481
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.458E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -16.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0670
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7169  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0044
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1542
 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):  4.59E-011 Pa (3.44E-013 mm Hg)
  Log Koa (Koawin est  ): 23.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+004 
       Octanol/air (Koa) model:  4.17E+010 
   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 = 249.4333 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 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    :  3.96E+005
      Log Koc:  5.598 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.902E+015  hours   (1.209E+014 days)
    Half-Life from Model Lake : 3.166E+016  hours   (1.319E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       2.51e-006       1.03         1000       
   Water     0.811           4.32e+003    1000       
   Soil      55.6            8.64e+003    1000       
   Sediment  43.6            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement