ChemSpider 2D Image | 1-Isopropyl-5-(2H-tetrazol-5-yl)-1H-benzotriazole | C10H11N7

1-Isopropyl-5-(2H-tetrazol-5-yl)-1H-benzotriazole

  • Molecular FormulaC10H11N7
  • Average mass229.241 Da
  • Monoisotopic mass229.107590 Da
  • ChemSpider ID9761426

More details:

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

1-(propan-2-yl)-5-(2H-tetrazol-5-yl)-1H-benzotriazole
1H-1,2,3-Benzotriazole, 1-(1-methylethyl)-5-(2H-tetrazol-5-yl)- [ACD/Index Name]
1-Isopropyl-5-(2H-tetrazol-5-yl)-1H; -benzotriazole
1-Isopropyl-5-(2H-tetrazol-5-yl)-1H-benzotriazol [German] [ACD/IUPAC Name]
1-Isopropyl-5-(2H-tetrazol-5-yl)-1H-benzotriazole [ACD/IUPAC Name]
1-Isopropyl-5-(2H-tétrazol-5-yl)-1H-benzotriazole [French] [ACD/IUPAC Name]
1-Isopropyl-5-(2H-tetrazol-5-yl)-1H
1-isopropyl-benzotriazole-5-tetrazole
-benzotriazole
MFCD09031715 [MDL number]

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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 478.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±26.5 °C
Index of Refraction: 1.813
Molar Refractivity: 62.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.19
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 85 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 145.4±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  948
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.764E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -8.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6384
   Biowin2 (Non-Linear Model)     :   0.4387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0049
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2248
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 8.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.000212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.0167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1855 E-12 cm3/molecule-sec
      Half-Life =     2.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.029E+005
      Log Koc:  5.012 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+007  hours   (7.679E+005 days)
    Half-Life from Model Lake : 2.011E+008  hours   (8.377E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00134         61.3         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 987 hr

Click to predict properties on the Chemicalize site


Advertisement