ChemSpider 2D Image | ditazole | C19H20N2O3

ditazole

  • Molecular FormulaC19H20N2O3
  • Average mass324.374 Da
  • Monoisotopic mass324.147400 Da
  • ChemSpider ID27061

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

18471-20-0 [RN]
2,2'-((4,5-Diphenyl-2-oxazolyl)imino)diethanol
2,2'-[(4,5-Diphenyl-1,3-oxazol-2-yl)imino]diethanol [ACD/IUPAC Name]
2,2'-[(4,5-Diphenyl-1,3-oxazol-2-yl)imino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(4,5-Diphényl-1,3-oxazol-2-yl)imino]diéthanol [French] [ACD/IUPAC Name]
2,2'-[(4,5-Diphenyl-2-oxazolyl)imino]bisethanol
2,2'-Dihydroxy-N-(4,5-diphenyloxazol-2-yl)diethylamine
2-[Bis(b-hydroxyethyl)amino]-4,5-diphenyloxazole
242-353-5 [EINECS]
2603
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S 222 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 259.5±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 19.40
ACD/KOC (pH 5.5): 254.55
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.69
ACD/KOC (pH 7.4): 402.83
Polar Surface Area: 70 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 262.0±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-013  (Modified Grain method)
    Subcooled liquid VP: 2.34E-011 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):  24.36
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  840.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.522E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -13.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9615
   Biowin2 (Non-Linear Model)     :   0.8822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2644
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3872
 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):  3.12E-009 Pa (2.34E-011 mm Hg)
  Log Koa (Koawin est  ): 16.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  962 
       Octanol/air (Koa) model:  3.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5645 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  707.3
      Log Koc:  2.850 

 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 = 0.957 (BCF = 9.062)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.803E+011  hours   (2.835E+010 days)
    Half-Life from Model Lake : 7.422E+012  hours   (3.092E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000645        5.63         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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