ChemSpider 2D Image | N-{[4-(tert-butyl)benzoyl]oxy}-N-[1-(4-chlorophenyl)-2-(5-morpholino-2H-1,2,3,4-tetraazol-2-yl)ethylidene]amine | C24H27ClN6O3

N-{[4-(tert-butyl)benzoyl]oxy}-N-[1-(4-chlorophenyl)-2-(5-morpholino-2H-1,2,3,4-tetraazol-2-yl)ethylidene]amine

  • Molecular FormulaC24H27ClN6O3
  • Average mass482.963 Da
  • Monoisotopic mass482.183319 Da
  • ChemSpider ID4755756

  • Double-bond stereo - Double-bond stereo

More details:

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

{[(E)-{1-(4-Chlorophenyl)-2-[5-(4-morpholinyl)-2H-tetrazol-2-yl]ethylidene}amino]oxy}[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
{[(E)-{1-(4-Chlorophényl)-2-[5-(4-morpholinyl)-2H-tétrazol-2-yl]éthylidène}amino]oxy}[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
{[(E)-{1-(4-Chlorphenyl)-2-[5-(4-morpholinyl)-2H-tetrazol-2-yl]ethyliden}amino]oxy}[4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-chlorophenyl)-2-[5-(4-morpholinyl)-2H-tetrazol-2-yl]-, O-[4-(1,1-dimethylethyl)benzoyl]oxime, (1E)- [ACD/Index Name]
N-{[4-(tert-butyl)benzoyl]oxy}-N-[1-(4-chlorophenyl)-2-(5-morpholino-2H-1,2,3,4-tetraazol-2-yl)ethylidene]amine

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

ZINC01025420 [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: 634.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.4±34.3 °C
Index of Refraction: 1.634
Molar Refractivity: 131.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1404.04
ACD/KOC (pH 5.5): 6230.05
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1404.04
ACD/KOC (pH 7.4): 6230.06
Polar Surface Area: 95 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 367.2±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.67E-010 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):  0.06821
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -11.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4014
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4497  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5344  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5390
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6887
 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):  4.89E-008 Pa (3.67E-010 mm Hg)
  Log Koa (Koawin est  ): 15.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.3 
       Octanol/air (Koa) model:  1.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5474 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.256E+005
      Log Koc:  5.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.954E-002  L/mol-sec
  Kb Half-Life at pH 8:      80.590  days   
  Kb Half-Life at pH 7:       2.206  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.024 (BCF = 1056)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.693E+009  hours   (2.372E+008 days)
    Half-Life from Model Lake : 6.211E+010  hours   (2.588E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00127         2.87         1000       
   Water     3.24            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11              3.89e+004    0          
     Persistence Time: 8.79e+003 hr

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