ChemSpider 2D Image | 1-Benzylimidazole-2-methanol | C11H12N2O

1-Benzylimidazole-2-methanol

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID275704

More details:






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

(1-Benzyl-1H-imidazol-2-yl)methanol [ACD/IUPAC Name]
(1-Benzyl-1H-imidazol-2-yl)methanol [German] [ACD/IUPAC Name]
(1-Benzyl-1H-imidazol-2-yl)méthanol [French] [ACD/IUPAC Name]
1-benzyl-2-hydroxymethylimidazole
1-Benzylimidazole-2-methanol
1H-Imidazole-2-methanol, 1- (phenylmethyl)-
1H-Imidazole-2-methanol, 1-(phenylmethyl)- [ACD/Index Name]
5376-10-3 [RN]
Imidazole-2-methanol, 1-benzyl-
(1-Benzyl-1H-imidazol-2-yl)-methanol
More...

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

MFCD00174260 [DBID]
BAS 00288723 [DBID]
CCRIS 4693 [DBID]
Maybridge1_004961 [DBID]
NSC151037 [DBID]
NSC217336 [DBID]
SDCCGMLS-0066045.P001 [DBID]
ZINC00158994 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 354.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 168.4±23.2 °C
Index of Refraction: 1.592
Molar Refractivity: 56.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.86
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 68.90
Polar Surface Area: 38 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 165.4±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  3221
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.959E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -7.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9448
   Biowin2 (Non-Linear Model)     :   0.9628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2594
   Biowin6 (MITI Non-Linear Model):   0.2121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5043
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 9.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.000578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.0442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6426 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.13
      Log Koc:  1.807 

 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 = -0.275 (BCF = 0.531)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.078E+006  hours   (1.282E+005 days)
    Half-Life from Model Lake : 3.357E+007  hours   (1.399E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0101          2.6          1000       
   Water     30.7            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 628 hr




                    

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