ChemSpider 2D Image | 4-[(R)-4,5-Dihydro-1H-imidazol-2-yl(hydroxy)methyl]-1,2-benzenediol | C10H12N2O3

4-[(R)-4,5-Dihydro-1H-imidazol-2-yl(hydroxy)methyl]-1,2-benzenediol

  • Molecular FormulaC10H12N2O3
  • Average mass208.214 Da
  • Monoisotopic mass208.084793 Da
  • ChemSpider ID8166199

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,2-Benzenediol, 4-[(R)-(4,5-dihydro-1H-imidazol-2-yl)hydroxymethyl]- [ACD/Index Name]
4-[(R)-4,5-Dihydro-1H-imidazol-2-yl(hydroxy)methyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(R)-4,5-Dihydro-1H-imidazol-2-yl(hydroxy)méthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(R)-4,5-Dihydro-1H-imidazol-2-yl(hydroxy)methyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
(R)-4-((4,5-dihydro-1H-imidazol-2-yl)(hydroxy)methyl)benzene-1,2-diol
1,2-Benzenediol, 4-[(R)-(4,5-dihydro-1H-imidazol-2-yl)hydroxymethyl]- (9CI)
1,2-benzenediol,4-[(r)-(4,5-dihydro-1h-imidazol-2-yl)hydroxymethyl]-
85232-94-6 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 537.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 278.8±30.1 °C
Index of Refraction: 1.682
Molar Refractivity: 52.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 137.8±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-011  (Modified Grain method)
    Subcooled liquid VP: 2.91E-009 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):  2.056e+005
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.463E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -18.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0388
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0118  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7562  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4366
   Biowin6 (MITI Non-Linear Model):   0.3993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6371
 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):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (Koawin est  ): 17.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  2.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7774 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  472.4
      Log Koc:  2.674 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.121E+016  hours   (1.717E+015 days)
    Half-Life from Model Lake : 4.496E+017  hours   (1.873E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.9e-010        1.92         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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