ChemSpider 2D Image | N~2~-(1-Carboxy-3-phenylpropyl)lysylproline | C21H31N3O5

N2-(1-Carboxy-3-phenylpropyl)lysylproline

  • Molecular FormulaC21H31N3O5
  • Average mass405.488 Da
  • Monoisotopic mass405.226379 Da
  • ChemSpider ID3800

More details:

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

N2-(1-Carboxy-3-phenylpropyl)lysylprolin [German] [ACD/IUPAC Name]
N2-(1-Carboxy-3-phenylpropyl)lysylproline [ACD/IUPAC Name]
N2-(1-Carboxy-3-phénylpropyl)lysylproline [French] [ACD/IUPAC Name]
Proline, N2-(1-carboxy-3-phenylpropyl)lysyl- [ACD/Index Name]
1-[6-Amino-2-(1-carboxy-3-phenyl-propylamino)-hexanoyl]-pyrrolidine-2-carboxylic acid
1-[6-ammonio-N-(1-carboxy-3-phenylpropyl)norleucyl]pyrrolidine-2-carboxylate
1-{6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl}pyrrolidine-2-carboxylic acid
85955-59-5 [RN]
Lisinopril [BAN] [INN] [JAN] [USAN] [Wiki]
MFCD13372532 [MDL number]

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: 356.9±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 323.9±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) =  -0.94
    Log Kow (Exper. database match) =  -1.22
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-011 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):  13
       log Kow used: -1.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.7e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1490.2 mg/L
    Wat Sol (Exper. database match) =  97000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (exp database)
  Log Kaw used:  -20.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4004
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9741  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2622  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2641
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0932
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 18.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  1.91E+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 = 168.2442 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 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    :  7.068E+004
      Log Koc:  4.849 

 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: -1.22 (expkow database)

 Volatilization from Water:
    Henry LC:  1.89E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.238E+018  hours   (2.599E+017 days)
    Half-Life from Model Lake : 6.805E+019  hours   (2.835E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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-009       1.53         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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