ChemSpider 2D Image | tomoxiprole | C21H20N2O

tomoxiprole

  • Molecular FormulaC21H20N2O
  • Average mass316.396 Da
  • Monoisotopic mass316.157562 Da
  • ChemSpider ID5292972

More details:

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

2-(4-Methoxyphenyl)-3-(1-methylethyl)-3H-naphth(1,2-d)imidazole
2-(4-Methoxyphenyl)-3-(1-methylethyl)-3H-naphth[1,2-d]imidazole
2-(4-methoxyphenyl)-3-(propan-2-yl)-3H-naphtho[1,2-d]imidazole
3H-Naphth(1,2-d)imidazole, 2-(4-methoxyphenyl)-3-(1-methylethyl)-
3H-Naphth[1,2-d]imidazole, 2-(4-methoxyphenyl)-3-(1-methylethyl)- [ACD/Index Name]
3-Isopropyl-2-(4-methoxyphenyl)-3H-naphtho[1,2-d]imidazol [German] [ACD/IUPAC Name]
3-Isopropyl-2-(4-methoxyphenyl)-3H-naphtho[1,2-d]imidazole [ACD/IUPAC Name]
3-Isopropyl-2-(4-méthoxyphényl)-3H-naphto[1,2-d]imidazole [French] [ACD/IUPAC Name]
3-Isopropyl-2-(p-methoxyphenyl)-3H-naphth(1,2-d)imidazole
3-Isopropyl-2-(p-methoxyphenyl)-3H-naphth[1,2-d]imidazole
More...

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

5565 [DBID]
EZ948T2878 [DBID]
UNII:EZ948T2878 [DBID]
UNII-EZ948T2878 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.6±30.7 °C
Index of Refraction: 1.620
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 238.27
ACD/KOC (pH 5.5): 689.19
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4688.65
ACD/KOC (pH 7.4): 13561.42
Polar Surface Area: 27 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 275.9±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  0.01012
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.048E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -6.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7288
   Biowin2 (Non-Linear Model)     :   0.6822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0012
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3448
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  0.504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9411 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.694E+005
      Log Koc:  5.229 

 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 = 3.698 (BCF = 4987)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+005  hours   (7102 days)
    Half-Life from Model Lake :  1.86E+006  hours   (7.748E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.135           11.7         1000       
   Water     5.17            900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  48.4            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement