ChemSpider 2D Image | 2-(3-(HYDROXYMETHYL)-5-METHYL-4-TRIAZOLYL)-5-CHLOROBENZOPHENONE | C17H14ClN3O2

2-(3-(HYDROXYMETHYL)-5-METHYL-4-TRIAZOLYL)-5-CHLOROBENZOPHENONE

  • Molecular FormulaC17H14ClN3O2
  • Average mass327.765 Da
  • Monoisotopic mass327.077454 Da
  • ChemSpider ID148671

More details:






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

[5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl]phenylmethanone
{5-Chlor-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl}(phenyl)methanone [ACD/IUPAC Name]
{5-Chloro-2-[3-(hydroxyméthyl)-5-méthyl-4H-1,2,4-triazol-4-yl]phényl}(phényl)méthanone [French] [ACD/IUPAC Name]
2-(3-(HYDROXYMETHYL)-5-METHYL-4-TRIAZOLYL)-5-CHLOROBENZOPHENONE
253-805-6 [EINECS]
38150-27-5 [RN]
5-chloro-2-(3-(hydroxymethyl)-5-methyl-4h-1,2,4-triazol-4-yl)benzophenone
Methanone, (5-chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenyl-
Methanone, [5-chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl]phenyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L5ZA828Y3I [DBID]
UNII:L5ZA828Y3I [DBID]
UNII-L5ZA828Y3I [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 312.8±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 89.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.35
ACD/KOC (pH 5.5): 473.42
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.37
ACD/KOC (pH 7.4): 473.59
Polar Surface Area: 68 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 243.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-012  (Modified Grain method)
    Subcooled liquid VP: 6.14E-010 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):  70.71
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.696E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -14.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7574
   Biowin2 (Non-Linear Model)     :   0.3497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0736
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7497
 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):  8.19E-008 Pa (6.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  2.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3240 E-12 cm3/molecule-sec
      Half-Life =     1.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5829
      Log Koc:  3.766 

 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 = -0.318 (BCF = 0.4805)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.604E+013  hours   (6.682E+011 days)
    Half-Life from Model Lake : 1.749E+014  hours   (7.289E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.09e-006       40.6         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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