ChemSpider 2D Image | 1,1′-(1,4-butanediyl)bis-1H-benzotriazole | C16H16N6

1,1′-(1,4-butanediyl)bis-1H-benzotriazole

  • Molecular FormulaC16H16N6
  • Average mass292.338 Da
  • Monoisotopic mass292.143646 Da
  • ChemSpider ID3507428

More details:

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

1,1'-(1,4-Butandiyl)bis(1H-benzotriazol) [German] [ACD/IUPAC Name]
1,1'-(1,4-Butanediyl)bis(1H-benzotriazole) [ACD/IUPAC Name]
1,1'-(1,4-Butanediyl)bis(1H-benzotriazole) [French] [ACD/IUPAC Name]
1,1′-(1,4-butanediyl)bis-1H-benzotriazole
1,1'-Butane-1,4-diylbis(1H-benzotriazole)
1H-1,2,3-Benzotriazole, 1,1'-(1,4-butanediyl)bis- [ACD/Index Name]
1,1'-(1,4-butanediyl)bis-1h-benzotriazole
1-[4-(1H-1,2,3-Benzotriazol-1-yl)butyl]-1H-1,2,3-benzotriazole
178363-29-6 [RN]
MFCD00964156

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

Density: 1.4±0.1 g/cm3
Boiling Point: 537.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 278.8±25.4 °C
Index of Refraction: 1.728
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.96
ACD/KOC (pH 5.5): 764.91
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.98
ACD/KOC (pH 7.4): 765.03
Polar Surface Area: 61 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 216.6±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  3.423
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.551E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -7.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6084
   Biowin2 (Non-Linear Model)     :   0.2418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1058
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1766
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 10.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1237 E-12 cm3/molecule-sec
      Half-Life =     1.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.676E+006
      Log Koc:  6.428 

 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 = 1.544 (BCF = 35.03)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.219E+006  hours   (1.341E+005 days)
    Half-Life from Model Lake : 3.512E+007  hours   (1.463E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0132          36           1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.248           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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