ChemSpider 2D Image | MFCD00994524 | C15H18N2

MFCD00994524

  • Molecular FormulaC15H18N2
  • Average mass226.317 Da
  • Monoisotopic mass226.147003 Da
  • ChemSpider ID671234

More details:

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

3-(4-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-5H-IMIDAZO(1,2-A)AZEPINE
3-(4-Methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine [ACD/IUPAC Name]
3-(4-Méthylphényl)-6,7,8,9-tétrahydro-5H-imidazo[1,2-a]azépine [French] [ACD/IUPAC Name]
5H-Imidazo[1,2-a]azepine, 6,7,8,9-tetrahydro-3-(4-methylphenyl)- [ACD/Index Name]
MFCD00994524
3-(4-methylphenyl)-5H,6H,7H,8H,9H-imidazo[1,2-a]azepine

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

ChemDiv1_028232 [DBID]
EU-0067920 [DBID]
MixCom6_000424 [DBID]
ZINC00245556 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 216.6±20.1 °C
Index of Refraction: 1.614
Molar Refractivity: 70.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 16.58
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 76.78
ACD/KOC (pH 7.4): 588.21
Polar Surface Area: 18 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 203.2±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-007  (Modified Grain method)
    Subcooled liquid VP: 8.96E-006 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):  2.411
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.361E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -3.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7491
   Biowin2 (Non-Linear Model)     :   0.7209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1446
   Biowin6 (MITI Non-Linear Model):   0.0929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6147
 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):  0.00119 Pa (8.96E-006 mm Hg)
  Log Koa (Koawin est  ): 8.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  5.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0832 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.00418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0195 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.244E+004
      Log Koc:  4.095 

 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 = 3.016 (BCF = 1036)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      115.5  hours   (4.812 days)
    Half-Life from Model Lake :       1386  hours   (57.75 days)

 Removal In Wastewater Treatment:
    Total removal:              71.65  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.91  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           2.95         1000       
   Water     12.8            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  20.1            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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