ChemSpider 2D Image | 5-(3-Chlorophenyl)-1-isopropyl-1H-tetrazole | C10H11ClN4

5-(3-Chlorophenyl)-1-isopropyl-1H-tetrazole

  • Molecular FormulaC10H11ClN4
  • Average mass222.674 Da
  • Monoisotopic mass222.067230 Da
  • ChemSpider ID1230523

More details:

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

1H-Tetrazole, 5-(3-chlorophenyl)-1-(1-methylethyl)- [ACD/Index Name]
5-(3-Chlorophenyl)-1-isopropyl-1H-tetrazole [ACD/IUPAC Name]
5-(3-Chlorophényl)-1-isopropyl-1H-tétrazole [French] [ACD/IUPAC Name]
5-(3-Chlorphenyl)-1-isopropyl-1H-tetrazol [German] [ACD/IUPAC Name]
303144-98-1 [RN]
5-(3-chlorophenyl)-1-(propan-2-yl)-1H-1,2,3,4-tetrazole
5-(3-chlorophenyl)-1-isopropyl-1,2,3,4-tetrazole
5-(3-chlorophenyl)-1-isopropyl-1H-1,2,3,4-tetraazole
MFCD00243823 [MDL number]

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

MLS000325557 [DBID]
SMR000169873 [DBID]
ZINC01405255 [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: 366.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.3±28.4 °C
Index of Refraction: 1.640
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.18
ACD/KOC (pH 5.5): 445.11
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.18
ACD/KOC (pH 7.4): 445.12
Polar Surface Area: 44 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 169.1±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000253 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):  374.2
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1204.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -4.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4591
   Biowin2 (Non-Linear Model)     :   0.1026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0389
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2729
 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):  0.0337 Pa (0.000253 mm Hg)
  Log Koa (Koawin est  ): 6.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-005 
       Octanol/air (Koa) model:  8.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0032 
       Mackay model           :  0.00706 
       Octanol/air (Koa) model:  6.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7854 E-12 cm3/molecule-sec
      Half-Life =     2.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.767E+004
      Log Koc:  4.442 

 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 = 1.058 (BCF = 11.42)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      668.5  hours   (27.85 days)
    Half-Life from Model Lake :       7417  hours   (309.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            53.6         1000       
   Water     25.2            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 939 hr

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