ChemSpider 2D Image | MFCD00674103 | C13H11N3O

MFCD00674103

  • Molecular FormulaC13H11N3O
  • Average mass225.246 Da
  • Monoisotopic mass225.090210 Da
  • ChemSpider ID556094

More details:






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

1-(phenoxymethyl)-1H-1,2,3-benzotriazole
1-(Phenoxymethyl)-1H-benzotriazol [German] [ACD/IUPAC Name]
1-(Phenoxymethyl)-1H-benzotriazole [ACD/IUPAC Name]
1-(Phénoxyméthyl)-1H-benzotriazole [French] [ACD/IUPAC Name]
111198-02-8 [RN]
1H-1,2,3-Benzotriazole, 1-(phenoxymethyl)- [ACD/Index Name]
MFCD00674103
1- -1H-BENZOTRIAZOLE
1-(PHENOXYMETHYL)-1H-BENZO[D][1,2,3]TRIAZOLE
1-(Phenoxymethyl)-1H-benzotriazole,97%
More...

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

465720_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 205.3±24.0 °C
Index of Refraction: 1.644
Molar Refractivity: 66.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.08
ACD/KOC (pH 5.5): 801.96
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.09
ACD/KOC (pH 7.4): 802.01
Polar Surface Area: 40 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 183.1±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-006  (Modified Grain method)
    Subcooled liquid VP: 5.26E-005 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):  102
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -6.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9003
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3606
   Biowin6 (MITI Non-Linear Model):   0.2417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3994
 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):  0.00701 Pa (5.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  0.000378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.0294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2014 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.912E+004
      Log Koc:  4.464 

 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 = 1.554 (BCF = 35.84)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.509E+004  hours   (2712 days)
    Half-Life from Model Lake : 7.102E+005  hours   (2.959E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0819          9.1          1000       
   Water     14.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.285           8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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