ChemSpider 2D Image | N-(4-Isopropylphenyl)-7-methyl-2-(3-thienyl)imidazo[1,2-a]pyridin-3-amine | C21H21N3S

N-(4-Isopropylphenyl)-7-methyl-2-(3-thienyl)imidazo[1,2-a]pyridin-3-amine

  • Molecular FormulaC21H21N3S
  • Average mass347.477 Da
  • Monoisotopic mass347.145630 Da
  • ChemSpider ID3656548

More details:

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

Imidazo[1,2-a]pyridin-3-amine, 7-methyl-N-[4-(1-methylethyl)phenyl]-2-(3-thienyl)- [ACD/Index Name]
N-(4-Isopropylphenyl)-7-methyl-2-(3-thienyl)imidazo[1,2-a]pyridin-3-amin [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-7-methyl-2-(3-thienyl)imidazo[1,2-a]pyridin-3-amine [ACD/IUPAC Name]
N-(4-Isopropylphényl)-7-méthyl-2-(3-thiényl)imidazo[1,2-a]pyridin-3-amine [French] [ACD/IUPAC Name]
(4-Isopropyl-phenyl)-(7-methyl-2-thiophen-3-yl-imidazo[1,2-a]pyridin-3-yl)-amine
7-methyl-N-[4-(propan-2-yl)phenyl]-2-(thiophen-3-yl)imidazo[1,2-a]pyridin-3-amine
C273-0077

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

NCGC00106686-01 [DBID]
ZINC00427504 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 106.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 138.60
ACD/KOC (pH 5.5): 425.78
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3391.01
ACD/KOC (pH 7.4): 10417.16
Polar Surface Area: 58 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 288.6±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-009 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):  0.02211
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012898 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.260E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -10.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4577
   Biowin2 (Non-Linear Model)     :   0.0643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1466  (months      )
   Biowin4 (Primary Survey Model) :   3.1010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3646
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0083
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  3.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 395.3264 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.480 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.102E+005
      Log Koc:  5.323 

 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 = 4.225 (BCF = 1.68e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.763E+009  hours   (1.151E+008 days)
    Half-Life from Model Lake : 3.014E+010  hours   (1.256E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.000368        0.649        1000       
   Water     1.72            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 5.65e+003 hr

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