ChemSpider 2D Image | DELAPRIL DIACID | C24H28N2O5

DELAPRIL DIACID

  • Molecular FormulaC24H28N2O5
  • Average mass424.490 Da
  • Monoisotopic mass424.199829 Da
  • ChemSpider ID4589965

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

83398-08-7 [RN]
DELAPRIL DIACID
Glycine, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)- [ACD/Index Name]
N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)glycin [German] [ACD/IUPAC Name]
N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)glycine [ACD/IUPAC Name]
N-[(1S)-1-Carboxy-3-phénylpropyl]-L-alanyl-N-(2,3-dihydro-1H-indén-2-yl)glycine [French] [ACD/IUPAC Name]
(2S)-2-[[(1S)-1-(CARBOXYMETHYL-(2,3-DIHYDRO-1H-INDEN-2-YL)CARBAMOYL)ETHYL]AMINO]-4-PHENYL-BUTANOIC ACID
(2S)-2-[[(1S)-2-(carboxymethyl-(2-indanyl)amino)-1-methyl-2-oxoethyl]amino]-4-phenylbutanoic acid
(2S)-2-[[(1S)-2-(carboxymethyl-indan-2-yl-amino)-1-methyl-2-oxo-ethyl]amino]-4-phenyl-butanoic acid
(2S)-2-[[(1S)-2-(carboxymethyl-indan-2-yl-amino)-2-keto-1-methyl-ethyl]amino]-4-phenyl-butyric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

50A464U6E7 [DBID]
UNII:50A464U6E7 [DBID]
UNII-50A464U6E7 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 666.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±3.0 kJ/mol
    Flash Point: 356.8±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 115.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 107 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 63.5±5.0 dyne/cm
    Molar Volume: 327.7±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-015  (Modified Grain method)
    Subcooled liquid VP: 3.47E-012 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):  3.644
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -17.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3469
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7580  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1113
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5069
 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):  4.63E-010 Pa (3.47E-012 mm Hg)
  Log Koa (Koawin est  ): 18.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E+003 
       Octanol/air (Koa) model:  7.53E+005 
   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 = 135.0995 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 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    :  2.872E+005
      Log Koc:  5.458 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.289E+016  hours   (9.537E+014 days)
    Half-Life from Model Lake : 2.497E+017  hours   (1.04E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.44e-007       1.9          1000       
   Water     35.9            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 600 hr

    Click to predict properties on the Chemicalize site


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