ChemSpider 2D Image | BCX-3607 | C27H29N5O3

BCX-3607

  • Molecular FormulaC27H29N5O3
  • Average mass471.551 Da
  • Monoisotopic mass471.227051 Da
  • ChemSpider ID8088281

More details:






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

[1,1'-Biphenyl]-2-carboxylic acid, 2'-[[[5-[(Z)-aminoiminomethyl]-2-pyridinyl]amino]methyl]-4'-ethenyl-4-[[(2-methylpropyl)amino]carbonyl]- [ACD/Index Name]
2'-{[(5-Carbamimidoyl-2-pyridinyl)amino]methyl}-4-(isobutylcarbamoyl)-4'-vinyl-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
2'-{[(5-Carbamimidoyl-2-pyridinyl)amino]methyl}-4-(isobutylcarbamoyl)-4'-vinyl-2-biphenylcarboxylic acid [ACD/IUPAC Name]
885684-79-7 [RN]
Acide 2'-{[(5-carbamimidoyl-2-pyridinyl)amino]méthyl}-4-(isobutylcarbamoyl)-4'-vinyl-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
BCX-3607
2-[2-[[(5-amidino-2-pyridyl)amino]methyl]-4-vinyl-phenyl]-5-(isobutylcarbamoyl)benzoic acid
2-[2-[[(5-carbamimidoyl-2-pyridyl)amino]methyl]-4-vinyl-phenyl]-5-(isobutylcarbamoyl)benzoic acid
2-[2-[[(5-carbamimidoyl-2-pyridyl)amino]methyl]-4-vinylphenyl]-5-[(isobutylamino)-oxomethyl]benzoic acid
2-[2-[[(5-carbamimidoylpyridin-2-yl)amino]methyl]-4-ethenylphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OFO5GLH17M [DBID]
UNII:OFO5GLH17M [DBID]
UNII-OFO5GLH17M [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 134.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 9.35
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 9.20
Polar Surface Area: 141 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 378.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-018  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.3732
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.74 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 :   2.52E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -24.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5217
   Biowin2 (Non-Linear Model)     :   0.1073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8416  (months      )
   Biowin4 (Primary Survey Model) :   3.2534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3419
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4888
 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):  2.27E-012 Pa (1.7E-014 mm Hg)
  Log Koa (Koawin est  ): 29.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+006 
       Octanol/air (Koa) model:  2.74E+016 
   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 =  84.1713 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2.49E+005
      Log Koc:  5.396 

 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: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.045E+023  hours   (2.102E+022 days)
    Half-Life from Model Lake : 5.504E+024  hours   (2.293E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.61e-012       2.47         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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