ChemSpider 2D Image | (-)-vorozole | C16H13ClN6

(-)-vorozole

  • Molecular FormulaC16H13ClN6
  • Average mass324.768 Da
  • Monoisotopic mass324.089020 Da
  • ChemSpider ID7994449

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-vorozole
132042-69-4 [RN]
1H-1,2,3-Benzotriazole, 6-[(R)-(4-chlorophenyl)-1H-1,2,4-triazol-1-ylmethyl]-1-methyl- [ACD/Index Name]
6-[(R)-(4-Chlorophenyl)(1H-1,2,4-triazol-1-yl)methyl]-1-methyl-1H-benzotriazole [ACD/IUPAC Name]
6-[(R)-(4-Chlorophényl)(1H-1,2,4-triazol-1-yl)méthyl]-1-méthyl-1H-benzotriazole [French] [ACD/IUPAC Name]
6-[(R)-(4-Chlorphenyl)(1H-1,2,4-triazol-1-yl)methyl]-1-methyl-1H-benzotriazol [German] [ACD/IUPAC Name]
(R-(+)-)-6-((4-chlorophenyl)(1H-1,2,4-triazol-1-yl)methyl)-1-methyl-1H-benzo[d][1,2,3]triazole
118949-22-7 [RN]
6-[(R)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
6-[(R)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methyl-benzotriazole
More...

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

F6NW715Q6D [DBID]
D03786 [DBID]
UNII:F6NW715Q6D [DBID]
UNII-F6NW715Q6D [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±32.9 °C
Index of Refraction: 1.739
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.15
ACD/KOC (pH 5.5): 837.93
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.18
ACD/KOC (pH 7.4): 838.23
Polar Surface Area: 61 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 225.0±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-009  (Modified Grain method)
    Subcooled liquid VP: 2.23E-007 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):  28.36
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.394E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -8.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4105
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1833
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4715
 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):  2.97E-005 Pa (2.23E-007 mm Hg)
  Log Koa (Koawin est  ): 11.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.0547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  0.814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1991 E-12 cm3/molecule-sec
      Half-Life =     1.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.886E+006
      Log Koc:  6.589 

 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 = 1.546 (BCF = 35.12)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+007  hours   (4.81E+005 days)
    Half-Life from Model Lake : 1.259E+008  hours   (5.247E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00431         41.4         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement