ChemSpider 2D Image | MFCD03088056 | C22H24ClN5O2

MFCD03088056

  • Molecular FormulaC22H24ClN5O2
  • Average mass425.911 Da
  • Monoisotopic mass425.161865 Da
  • ChemSpider ID2828306

More details:






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

3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-(4-méthoxyphényl)-1-(6,7,8,9-tétrahydro-5H-[1,2,4]triazolo[4,3-a]azépin-3-ylméthyl)urée [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)harnstoff [German] [ACD/IUPAC Name]
MFCD03088056
N'-(4-CHLOROPHENYL)-N-(4-METHOXYPHENYL)-N-(6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YLMETHYL)UREA
Urea, N'-(4-chlorophenyl)-N-(4-methoxyphenyl)-N-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)methyl]- [ACD/Index Name]
[(4-chlorophenyl)amino]-N-(4-methoxyphenyl)-N-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-ylmethyl)carboxamide
1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 194.20
ACD/KOC (pH 5.5): 1510.73
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 194.71
ACD/KOC (pH 7.4): 1514.74
Polar Surface Area: 72 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 320.4±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  0.1303
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.123E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -11.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5489
   Biowin2 (Non-Linear Model)     :   0.0971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9184  (months      )
   Biowin4 (Primary Survey Model) :   3.0765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3199
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8404
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 16.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  9.2E+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 =  34.9998 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.667 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    :  8.684E+005
      Log Koc:  5.939 

 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 = 3.096 (BCF = 1246)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.177E+010  hours   (9.071E+008 days)
    Half-Life from Model Lake : 2.375E+011  hours   (9.896E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00157         7.33         1000       
   Water     6.45            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  16.9            1.3e+004     0          
     Persistence Time: 3.4e+003 hr




                    

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