ChemSpider 2D Image | CALPAIN INHIBITOR VII | C22H34ClN3O3

CALPAIN INHIBITOR VII

  • Molecular FormulaC22H34ClN3O3
  • Average mass423.977 Da
  • Monoisotopic mass423.228882 Da
  • ChemSpider ID9692238

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

100241-76-7 [RN]
CALPAIN INHIBITOR VII
L-Leucinamide, L-leucyl-N-[(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]- [ACD/Index Name]
L-Leucyl-N-[(2S)-4-chlor-3-oxo-1-phenyl-2-butanyl]-L-leucinamid [German] [ACD/IUPAC Name]
L-Leucyl-N-[(2S)-4-chloro-3-oxo-1-phenyl-2-butanyl]-L-leucinamide [ACD/IUPAC Name]
L-Leucyl-N-[(2S)-4-chloro-3-oxo-1-phényl-2-butanyl]-L-leucinamide [French] [ACD/IUPAC Name]
(2S)-2-[(2S)-2-AMINO-4-METHYLPENTANAMIDO]-N-[(2S)-4-CHLORO-3-OXO-1-PHENYLBUTAN-2-YL]-4-METHYLPENTANAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 639.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.6±31.5 °C
Index of Refraction: 1.524
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.24
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 19.67
ACD/KOC (pH 7.4): 207.58
Polar Surface Area: 101 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 379.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-014  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  4.772
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12670 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.359E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -12.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1980
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9297  (months      )
   Biowin4 (Primary Survey Model) :   3.5037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2619
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9793
 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):  4.19E-009 Pa (3.14E-011 mm Hg)
  Log Koa (Koawin est  ): 16.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  717 
       Octanol/air (Koa) model:  2.97E+003 
   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 =  86.4750 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 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    :  4.262E+004
      Log Koc:  4.630 

 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 = 1.697 (BCF = 49.72)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.637E+011  hours   (1.932E+010 days)
    Half-Life from Model Lake : 5.058E+012  hours   (2.108E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.000673        2.97         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.335           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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