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ChemSpider 2D Image | 1-[3-(3,4-Dimethylphenoxy)propyl]-1H-imidazole | C14H18N2O

1-[3-(3,4-Dimethylphenoxy)propyl]-1H-imidazole

  • Molecular FormulaC14H18N2O
  • Average mass230.305 Da
  • Monoisotopic mass230.141907 Da
  • ChemSpider ID2120431

More details:

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

1-[3-(3,4-Dimethylphenoxy)propyl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[3-(3,4-Dimethylphenoxy)propyl]-1H-imidazole [ACD/IUPAC Name]
1-[3-(3,4-Diméthylphénoxy)propyl]-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-[3-(3,4-dimethylphenoxy)propyl]- [ACD/Index Name]

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

BIM-0019875.P001 [DBID]
CBMicro_020123 [DBID]
MLS000532495 [DBID]
SMR000137434 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 212.6±25.4 °C
Index of Refraction: 1.545
Molar Refractivity: 70.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 4.73
ACD/KOC (pH 5.5): 41.54
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 93.89
ACD/KOC (pH 7.4): 824.45
Polar Surface Area: 27 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 221.2±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.9E-005 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):  13.5
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.083E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -4.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8792
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5027
   Biowin6 (MITI Non-Linear Model):   0.4559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2241
 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):  0.00387 Pa (2.9E-005 mm Hg)
  Log Koa (Koawin est  ): 8.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000776 
       Octanol/air (Koa) model:  6.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0273 
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.00534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2672 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2536
      Log Koc:  3.404 

 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 = 2.322 (BCF = 209.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1196  hours   (49.83 days)
    Half-Life from Model Lake : 1.317E+004  hours   (548.8 days)

 Removal In Wastewater Treatment:
    Total removal:              26.58  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.25  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0926          2.19         1000       
   Water     17.1            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.35            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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