ChemSpider 2D Image | 1-(2,4-Dichloro-5-isopropoxyphenyl)-5-phenyl-1H-tetrazole | C16H14Cl2N4O

1-(2,4-Dichloro-5-isopropoxyphenyl)-5-phenyl-1H-tetrazole

  • Molecular FormulaC16H14Cl2N4O
  • Average mass349.215 Da
  • Monoisotopic mass348.054474 Da
  • ChemSpider ID1220948

More details:






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

1-(2,4-Dichlor-5-isopropoxyphenyl)-5-phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
1-(2,4-Dichloro-5-isopropoxyphenyl)-5-phenyl-1H-tetrazole [ACD/IUPAC Name]
1-(2,4-Dichloro-5-isopropoxyphényl)-5-phényl-1H-tétrazole [French] [ACD/IUPAC Name]
1H-Tetrazole, 1-[2,4-dichloro-5-(1-methylethoxy)phenyl]-5-phenyl- [ACD/Index Name]
1-(2,4-dichloro-5-isopropoxyphenyl)-5-phenyl-1H-1,2,3,4-tetraazole
1-[2,4-dichloro-5-(propan-2-yloxy)phenyl]-5-phenyl-1H-1,2,3,4-tetrazole
2,4-dichloro-5-(5-phenyl-1H-1,2,3,4-tetraazol-1-yl)phenyl isopropyl ether
338961-43-6 [RN]
MFCD00974488 [MDL number]

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

ZINC01392326 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 504.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±32.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 92.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2085.90
    ACD/KOC (pH 5.5): 8270.79
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2085.91
    ACD/KOC (pH 7.4): 8270.81
    Polar Surface Area: 53 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 252.9±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) =  4.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  460.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.59E-009  (Modified Grain method)
        Subcooled liquid VP: 2.74E-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):  1.544
           log Kow used: 4.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.2847 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.77E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.366E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.22  (KowWin est)
      Log Kaw used:  -9.399  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.619
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4765
       Biowin2 (Non-Linear Model)     :   0.1263
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9781  (months      )
       Biowin4 (Primary Survey Model) :   3.0952  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1115
       Biowin6 (MITI Non-Linear Model):   0.0028
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5653
     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):  3.65E-005 Pa (2.74E-007 mm Hg)
      Log Koa (Koawin est  ): 13.619
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0821 
           Octanol/air (Koa) model:  10.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.748 
           Mackay model           :  0.868 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.9143 E-12 cm3/molecule-sec
          Half-Life =     0.565 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.786 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.25E+005
          Log Koc:  5.860 
    
     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 = 2.553 (BCF = 357.4)
           log Kow used: 4.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.12E+008  hours   (4.666E+006 days)
        Half-Life from Model Lake : 1.222E+009  hours   (5.09E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              40.99  percent
        Total biodegradation:        0.41  percent
        Total sludge adsorption:    40.58  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       0.000231        13.6         1000       
       Water     8.19            1.44e+003    1000       
       Soil      87.6            2.88e+003    1000       
       Sediment  4.18            1.3e+004     0          
         Persistence Time: 2.98e+003 hr
    
    
    
    
                        

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