ChemSpider 2D Image | N-{2-[(4-Chlorobenzyl)oxy]benzyl}-2-propyl-2H-tetrazol-5-amine | C18H20ClN5O

N-{2-[(4-Chlorobenzyl)oxy]benzyl}-2-propyl-2H-tetrazol-5-amine

  • Molecular FormulaC18H20ClN5O
  • Average mass357.837 Da
  • Monoisotopic mass357.135651 Da
  • ChemSpider ID11867118

More details:

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

2H-Tetrazol-5-amine, N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-propyl- [ACD/Index Name]
N-{2-[(4-Chlorbenzyl)oxy]benzyl}-2-propyl-2H-tetrazol-5-amin [German] [ACD/IUPAC Name]
N-{2-[(4-Chlorobenzyl)oxy]benzyl}-2-propyl-2H-tetrazol-5-amine [ACD/IUPAC Name]
N-{2-[(4-Chlorobenzyl)oxy]benzyl}-2-propyl-2H-tétrazol-5-amine [French] [ACD/IUPAC Name]
[2-(4-Chloro-benzyloxy)-benzyl]-(2-propyl-2H-tetrazol-5-yl)-amine
938013-42-4 [RN]
AGN-PC-022D1B
AKOS001481117
AN-465/41520702
MCULE-3664419075
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.1±32.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 99.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1856.64
    ACD/KOC (pH 5.5): 7596.66
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1867.50
    ACD/KOC (pH 7.4): 7641.11
    Polar Surface Area: 65 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 281.3±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  2.223
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2929
   Biowin2 (Non-Linear Model)     :   0.0230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0087  (months      )
   Biowin4 (Primary Survey Model) :   3.1349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2551
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4717
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9061 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.874E+005
      Log Koc:  5.588 

 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 = 2.364 (BCF = 231)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+008  hours   (9.066E+006 days)
    Half-Life from Model Lake : 2.374E+009  hours   (9.891E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000227        5.47         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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