ChemSpider 2D Image | 3-[(N-{3-[(Diaminomethylene)amino]benzoyl}glycyl)amino]-3-(3,5-dichlorophenyl)propanoic acid | C19H19Cl2N5O4

3-[(N-{3-[(Diaminomethylene)amino]benzoyl}glycyl)amino]-3-(3,5-dichlorophenyl)propanoic acid

  • Molecular FormulaC19H19Cl2N5O4
  • Average mass452.291 Da
  • Monoisotopic mass451.081421 Da
  • ChemSpider ID431477

More details:

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

3-[(N-{3-[(Diaminomethylen)amino]benzoyl}glycyl)amino]-3-(3,5-dichlorphenyl)propansäure [German] [ACD/IUPAC Name]
3-[(N-{3-[(Diaminomethylene)amino]benzoyl}glycyl)amino]-3-(3,5-dichlorophenyl)propanoic acid [ACD/IUPAC Name]
Acide 3-[(N-{3-[(diaminométhylène)amino]benzoyl}glycyl)amino]-3-(3,5-dichlorophényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,5-dichloro-β-[[2-[[3-[(diaminomethylene)amino]benzoyl]amino]acetyl]amino]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3356154/
SC68448

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

AIDS122326 [DBID]
AIDS-122326 [DBID]
SC-68448 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 110.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.34
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 296.7±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-017  (Modified Grain method)
    Subcooled liquid VP: 4.63E-014 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):  260.6
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.37E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.686E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -23.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6604
   Biowin2 (Non-Linear Model)     :   0.1948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0426  (months      )
   Biowin4 (Primary Survey Model) :   3.6609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0401
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5004
 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):  6.17E-012 Pa (4.63E-014 mm Hg)
  Log Koa (Koawin est  ): 24.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+005 
       Octanol/air (Koa) model:  8.28E+011 
   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 =  71.2761 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.801 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    :  7576
      Log Koc:  3.879 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+022  hours   (9.661E+020 days)
    Half-Life from Model Lake :  2.53E+023  hours   (1.054E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       2.81e-011       3.6          1000       
   Water     44.7            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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