ChemSpider 2D Image | MFCD00186905 | C15H16N2O

MFCD00186905

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID690407

More details:

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

2-(1,3-Dimethyl-2,3-dihydro-1H-benzimidazol-2-yl)phenol [ACD/IUPAC Name]
2-(1,3-Dimethyl-2,3-dihydro-1H-benzimidazol-2-yl)phenol [German] [ACD/IUPAC Name]
2-(1,3-Diméthyl-2,3-dihydro-1H-benzimidazol-2-yl)phénol [French] [ACD/IUPAC Name]
2-(1,3-Dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)-phenol
3652-93-5 [RN]
MFCD00186905
Phenol, 2-(2,3-dihydro-1,3-dimethyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
2-(1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-yl)phenol
2-(1,3-Dimethyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)phenol
2-(1,3-DIMETHYL-2,3-DIHYDRO-1H-BENZOIMIDAZOL-2-YL)PHENOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/32471025 [DBID]
BAS 00334893 [DBID]
ZINC00289247 [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: 353.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 167.8±26.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 72.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 52.33
    ACD/KOC (pH 5.5): 496.35
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.46
    ACD/KOC (pH 7.4): 895.94
    Polar Surface Area: 27 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 203.2±3.0 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1107
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1056.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3384
   Biowin2 (Non-Linear Model)     :   0.0191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2149  (months      )
   Biowin4 (Primary Survey Model) :   2.9647  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0514
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1224
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.000998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.0739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.0556 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.838 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9435
      Log Koc:  3.975 

 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 = 1.070 (BCF = 11.75)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.563E+005  hours   (3.151E+004 days)
    Half-Life from Model Lake : 8.251E+006  hours   (3.438E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00647         0.828        1000       
   Water     18.7            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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