ChemSpider 2D Image | Drometrizole | C13H11N3O

Drometrizole

  • Molecular FormulaC13H11N3O
  • Average mass225.246 Da
  • Monoisotopic mass225.090210 Da
  • ChemSpider ID16197

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

2-(2H-Benzotriazol-2-yl)-4-methylphenol [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-4-methylphenol [German] [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-4-méthylphénol [French] [ACD/IUPAC Name]
2-(2h-benzotriazol-2-yl)-p-cresol
2-(2-Hydroxy-5-methylphenyl)benzotriazole
2-(5-Methyl-2-hydroxyphenyl)benzotriazole
219-470-5 [EINECS]
2240-22-4 [RN]
2440-22-4 [RN]
2-Benzotriazol-2-yl-4-methylphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JF 77 [DBID]
LA 32 [DBID]
MFCD00022903 [DBID]
533203_ALDRICH [DBID]
BAS 03242141 [DBID]
BRN 0615546 [DBID]
ChemDiv2_000180 [DBID]
EU-0000279 [DBID]
NCIOpen2_005624 [DBID]
NSC 91885 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 423.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 210.1±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 65.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.36
ACD/KOC (pH 5.5): 1903.61
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 203.93
ACD/KOC (pH 7.4): 1446.62
Polar Surface Area: 51 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 173.0±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) =  3.00
    Log Kow (Exper. database match) =  4.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
    MP  (exp database):  131-133 deg C
    Subcooled liquid VP: 2.15E-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):  25.59
       log Kow used: 4.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2931.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.166E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (exp database)
  Log Kaw used:  -11.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.7851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2052
   Biowin6 (MITI Non-Linear Model):   0.0878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1230
 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):  0.000287 Pa (2.15E-006 mm Hg)
  Log Koa (Koawin est  ): 15.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.274 
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4624 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+005
      Log Koc:  5.003 

 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 = 2.619 (BCF = 415.6)
       log Kow used: 4.31 (expkow database)

 Volatilization from Water:
    Henry LC:  6.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+010  hours   (5.983E+008 days)
    Half-Life from Model Lake : 1.566E+011  hours   (6.526E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       5.17e-007       8.43         1000       
   Water     10.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  5.06            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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