ChemSpider 2D Image | (2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID | C23H24N4O2

(2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID

  • Molecular FormulaC23H24N4O2
  • Average mass388.462 Da
  • Monoisotopic mass388.189911 Da
  • ChemSpider ID4593588

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID
(2S)-2-(3'-Carbamimidoyl-3-biphenylyl)-5-(4-pyridinylamino)pentanoic acid [ACD/IUPAC Name]
(2S)-2-(3'-Carbamimidoyl-3-biphenylyl)-5-(4-pyridinylamino)pentansäure [German] [ACD/IUPAC Name]
(2S)-2-(3'-carbamimidoylbiphenyl-3-yl)-5-(pyridin-4-ylamino)pentanoic acid
[1,1'-Biphenyl]-3-acetic acid, 3'-[(Z)-aminoiminomethyl]-α-[3-(4-pyridinylamino)propyl]-, (αS)- [ACD/Index Name]
Acide (2S)-2-(3'-carbamimidoyl-3-biphénylyl)-5-(4-pyridinylamino)pentanoïque [French] [ACD/IUPAC Name]
2-(3'-Carbamimidoyl-biphenyl-3-yl)-5-(pyridin-4-ylamino)-pentanoic acid
2-(3'-Carbamimidoyl-biphenyl-3-yl)-5-(pyridin-4-ylamino)-pentanoic acid(FX-2212)
4PP
CHEMBL105532

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 367.5±34.3 °C
Index of Refraction: 1.634
Molar Refractivity: 112.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.15
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 314.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-013  (Modified Grain method)
    Subcooled liquid VP: 9.9E-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):  27.05
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.67 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 :   2.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.480E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -19.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3016
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2165
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2375
 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):  1.32E-008 Pa (9.9E-011 mm Hg)
  Log Koa (Koawin est  ): 22.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  227 
       Octanol/air (Koa) model:  2.66E+009 
   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 =  60.4136 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.125 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    :  2.056E+005
      Log Koc:  5.313 

 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: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.741E+017  hours   (2.392E+016 days)
    Half-Life from Model Lake : 6.263E+018  hours   (2.61E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       2.44e-010       4.25         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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