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ChemSpider 2D Image | 1H-Benzotriazol-1-yl(3,4-dimethoxyphenyl)methanone | C15H13N3O3

1H-Benzotriazol-1-yl(3,4-dimethoxyphenyl)methanone

  • Molecular FormulaC15H13N3O3
  • Average mass283.282 Da
  • Monoisotopic mass283.095703 Da
  • ChemSpider ID650221

More details:

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

1H-Benzotriazol-1-yl(3,4-dimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
1H-Benzotriazol-1-yl(3,4-dimethoxyphenyl)methanone [ACD/IUPAC Name]
1H-Benzotriazol-1-yl(3,4-diméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Benzotriazol-1-yl-(3,4-dimethoxy-phenyl)-methanone
Methanone, 1H-1,2,3-benzotriazol-1-yl(3,4-dimethoxyphenyl)- [ACD/Index Name]
1-(3,4-dimethoxybenzoyl)-1H-1,2,3-benzotriazole
1H-1,2,3-benzotriazole, 1-(3,4-dimethoxybenzoyl)-
333347-81-2 [RN]
AC1LEY0I
AGN-PC-0JVS9H
More...

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

AG-690/36709014 [DBID]
BAS 00784077 [DBID]
CBDivE_012868 [DBID]
MLS000392028 [DBID]
SMR000102548 [DBID]
ZINC00183708 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 484.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.7±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.13
    ACD/KOC (pH 5.5): 329.71
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.13
    ACD/KOC (pH 7.4): 329.71
    Polar Surface Area: 66 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 217.3±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  151.4
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -8.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8765
   Biowin2 (Non-Linear Model)     :   0.9702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4569  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3182
   Biowin6 (MITI Non-Linear Model):   0.1065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3650
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.0294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6158 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3823
      Log Koc:  3.582 

 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 = 1.108 (BCF = 12.84)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+007  hours   (8.985E+005 days)
    Half-Life from Model Lake : 2.352E+008  hours   (9.801E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.000595        13.1         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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