ChemSpider 2D Image | beta-Phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide | C27H27Cl2N3O2

β-Phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide

  • Molecular FormulaC27H27Cl2N3O2
  • Average mass496.428 Da
  • Monoisotopic mass495.148041 Da
  • ChemSpider ID395403

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE
L-Prolinamide, β-phenyl-D-phenylalanyl-N-[(2,5-dichlorophenyl)methyl]- [ACD/Index Name]
β-Phenyl-D-phenylalanyl-N-(2,5-dichlorbenzyl)-L-prolinamid [German] [ACD/IUPAC Name]
β-Phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide [ACD/IUPAC Name]
β-Phényl-D-phénylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide [French] [ACD/IUPAC Name]
CHEMBL103581

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

176 [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: 733.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.5±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 135.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 95.16
ACD/KOC (pH 5.5): 334.80
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2239.90
ACD/KOC (pH 7.4): 7880.49
Polar Surface Area: 75 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 380.8±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.3181
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -13.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0313
   Biowin2 (Non-Linear Model)     :   0.9306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4035
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3063
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 17.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  1.54E+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 =  91.2685 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 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    :  1.787E+007
      Log Koc:  7.252 

 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 = 2.343 (BCF = 220.4)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.749E+012  hours   (1.562E+011 days)
    Half-Life from Model Lake : 4.089E+013  hours   (1.704E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.000925        2.81         1000       
   Water     4.18            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.57            3.89e+004    0          
     Persistence Time: 7.87e+003 hr

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