ChemSpider 2D Image | (2R)-1-[(2R,4R)-5-Ethoxy-2,4-dimethyl-5-oxopentanoyl]-2-indolinecarboxylic acid | C18H23NO5

(2R)-1-[(2R,4R)-5-Ethoxy-2,4-dimethyl-5-oxopentanoyl]-2-indolinecarboxylic acid

  • Molecular FormulaC18H23NO5
  • Average mass333.379 Da
  • Monoisotopic mass333.157623 Da
  • ChemSpider ID49609

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-1-[(2R,4R)-5-Ethoxy-2,4-dimethyl-5-oxopentanoyl]-2-indolincarbonsäure [German] [ACD/IUPAC Name]
(2R)-1-[(2R,4R)-5-Ethoxy-2,4-dimethyl-5-oxopentanoyl]-2-indolinecarboxylic acid [ACD/IUPAC Name]
1H-Indole-1-pentanoic acid, 2-carboxy-2,3-dihydro-α,γ-dimethyl-δ-oxo-, α-ethyl ester, (αR,γR,2R)- [ACD/Index Name]
Acide (2R)-1-[(2R,4R)-5-éthoxy-2,4-diméthyl-5-oxopentanoyl]-2-indolinecarboxylique [French] [ACD/IUPAC Name]
(2R)-1-[(2R,4R)-5-ETHOXY-2,4-DIMETHYL-5-OXOPENTANOYL]-2,3-DIHYDROINDOLE-2-CARBOXYLIC ACID
1H-Indole-1-pentanoic acid, 2-carboxy-2,3-dihydro-α,γ-dimethyl-δ-oxo-, ethyl ester, (2S-(1(αS*,γS*),2R*))-
Ethyl (αR,γR,2S)-2-carboxy-α,γ-dimethyl-δ-oxo-1-indolinevalerate
pentopril [USAN]
Pentopril [USAN:INN] [INN] [USAN]
Pentoprilum [Latin]

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

CGS 13945 [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: 562.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 293.8±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 15.82
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 272.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-009  (Modified Grain method)
    Subcooled liquid VP: 2.03E-007 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):  31.01
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  742.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.513E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -11.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1005
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8382  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1182  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3602
   Biowin6 (MITI Non-Linear Model):   0.1560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3557
 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):  2.71E-005 Pa (2.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  43.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.8 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4477 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.06
      Log Koc:  1.892 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.453E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.512  years  
  Kb Half-Life at pH 7:      15.118  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.193E+010  hours   (4.971E+008 days)
    Half-Life from Model Lake : 1.302E+011  hours   (5.423E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.06e-005       8.43         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 768 hr

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