ChemSpider 2D Image | VL-0395 | C26H23N5O4

VL-0395

  • Molecular FormulaC26H23N5O4
  • Average mass469.492 Da
  • Monoisotopic mass469.175018 Da
  • ChemSpider ID8918278

More details:

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

3-[(3-{[(5-Carbamimidoyl-1H-indol-2-yl)carbonyl]amino}benzoyl)amino]-3-phenylpropanoic acid [ACD/IUPAC Name]
3-[(3-{[(5-Carbamimidoyl-1H-indol-2-yl)carbonyl]amino}benzoyl)amino]-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide 3-[(3-{[(5-carbamimidoyl-1H-indol-2-yl)carbonyl]amino}benzoyl)amino]-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[3-[[[5-[(Z)-aminoiminomethyl]-1H-indol-2-yl]carbonyl]amino]benzoyl]amino]- [ACD/Index Name]
VL-0395
3-[[3-[(5-carbamimidoyl1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
3-{3-[(5-Carbamimidoyl-1H-indole-2-carbonyl)-amino]-benzoylamino}-3-phenyl-propionic acid
620167-11-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 128.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 333.4±7.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  829.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-020  (Modified Grain method)
    Subcooled liquid VP: 5.18E-017 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):  5.009
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -25.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1451
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9717  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1037
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0762
 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):  6.91E-015 Pa (5.18E-017 mm Hg)
  Log Koa (Koawin est  ): 28.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+008 
       Octanol/air (Koa) model:  4.33E+015 
   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 = 202.7171 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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    :  2.384E+004
      Log Koc:  4.377 

 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: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+024  hours   (6.777E+022 days)
    Half-Life from Model Lake : 1.774E+025  hours   (7.393E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.37e-010       1.27         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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