ChemSpider 2D Image | Pactimibe | C25H40N2O3

Pactimibe

  • Molecular FormulaC25H40N2O3
  • Average mass416.597 Da
  • Monoisotopic mass416.303894 Da
  • ChemSpider ID2339427

More details:

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

{7-[(2,2-Dimethylpropanoyl)amino]-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl}acetic acid [ACD/IUPAC Name]
{7-[(2,2-Dimethylpropanoyl)amino]-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl}essigsäure [German] [ACD/IUPAC Name]
189198-30-9 [RN]
1H-Indole-5-acetic acid, 7-[(2,2-dimethyl-1-oxopropyl)amino]-2,3-dihydro-4,6-dimethyl-1-octyl- [ACD/Index Name]
Acide {7-[(2,2-diméthylpropanoyl)amino]-4,6-diméthyl-1-octyl-2,3-dihydro-1H-indol-5-yl}acétique [French] [ACD/IUPAC Name]
D874R9PZ9T
pactimiba [Spanish] [INN]
pactimibe [French] [INN]
Pactimibe [INN]
pactimibum [Latin] [INN]
More...

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

8269 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 604.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 319.3±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 409.36
ACD/KOC (pH 5.5): 508.19
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 363.03
ACD/KOC (pH 7.4): 450.68
Polar Surface Area: 70 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 388.8±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  0.00708
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.155E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -12.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7700
   Biowin2 (Non-Linear Model)     :   0.6532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1209  (months      )
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1021
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5153
 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):  3.01E-008 Pa (2.26E-010 mm Hg)
  Log Koa (Koawin est  ): 18.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.6 
       Octanol/air (Koa) model:  2.23E+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 = 229.7221 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 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    :  3.302E+004
      Log Koc:  4.519 

 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: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+011  hours   (6.14E+009 days)
    Half-Life from Model Lake : 1.607E+012  hours   (6.698E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.000125        1.12         1000       
   Water     1.62            1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  53.4            1.3e+004     0          
     Persistence Time: 5.8e+003 hr

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