ChemSpider 2D Image | MFCD00216631 | C19H14N4

MFCD00216631

  • Molecular FormulaC19H14N4
  • Average mass298.341 Da
  • Monoisotopic mass298.121857 Da
  • ChemSpider ID3714967

More details:

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

124337-34-4 [RN]
9-(1H-Benzotriazol-1-ylmethyl)-9H-carbazol [German] [ACD/IUPAC Name]
9-(1H-Benzotriazol-1-ylmethyl)-9H-carbazole [ACD/IUPAC Name]
9-(1H-Benzotriazol-1-ylméthyl)-9H-carbazole [French] [ACD/IUPAC Name]
9-benzotriazole-1-ylmethyl-9H-carbazole
9H-Carbazole, 9-(1H-1,2,3-benzotriazol-1-ylmethyl)- [ACD/Index Name]
MFCD00216631
(carbazol-9-ylmethyl)benzotriazole
[124337-34-4] [RN]
9-((1H-Benzo[d][1,2,3]triazol-1-yl)methyl)-9H-carbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

438030_ALDRICH [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: 479.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.9±26.5 °C
Index of Refraction: 1.739
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1686.67
ACD/KOC (pH 5.5): 7103.89
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1686.80
ACD/KOC (pH 7.4): 7104.44
Polar Surface Area: 36 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 226.9±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.2822
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.283E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -7.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4002
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1123
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3579
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 12.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.6862 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.197E+005
      Log Koc:  5.792 

 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 = 2.490 (BCF = 309.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.17E+006  hours   (1.321E+005 days)
    Half-Life from Model Lake : 3.458E+007  hours   (1.441E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.0136          1.22         1000       
   Water     12.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  4.03            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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