ChemSpider 2D Image | PD123177 | C29H28N4O3

PD123177

  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID102850

More details:

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

1-(4-Amino-3-methylbenzyl)-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-6-carbonsäure [German] [ACD/IUPAC Name]
1-(4-Amino-3-methylbenzyl)-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid [ACD/IUPAC Name]
1-[(4-Amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
114785-12-5 [RN]
1H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 1-[(4-amino-3-methylphenyl)methyl]-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro- [ACD/Index Name]
Acide 1-(4-amino-3-méthylbenzyl)-5-(2,2-diphénylacétyl)-4,5,6,7-tétrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylique [French] [ACD/IUPAC Name]
PD123177
1-((4-Amino-3-methylphenyl)methyl)-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo(4,5c)pyridine-6-carboxylic acid
1-[(4-amino-3-methylphenyl)methyl]-5-[2,2-di(phenyl)acetyl]-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic acid
1H-Imidazo(4,5-c)pyridine-6-carboxylic acid, 1-((4-amino-3-methylphenyl)methyl)-5-(diphenylacetyl)-4,5,6,7-tetrahydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PD 123177 [DBID]
C15552 [DBID]
Exp 655 [DBID]
PD-123177 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 794.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 434.2±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 138.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 8.13
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 370.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-017  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.1238
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.108E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -19.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9880
   Biowin2 (Non-Linear Model)     :   0.9499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1321  (months      )
   Biowin4 (Primary Survey Model) :   3.4412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5753
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2726
 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):  2.93E-012 Pa (2.2E-014 mm Hg)
  Log Koa (Koawin est  ): 23.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+006 
       Octanol/air (Koa) model:  2.22E+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 = 230.3608 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 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    :  2.149E+005
      Log Koc:  5.332 

 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: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.338E+018  hours   (5.577E+016 days)
    Half-Life from Model Lake :  1.46E+019  hours   (6.083E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       4.43e-007       1.11         1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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