ChemSpider 2D Image | MFCD18429294 | C21H23ClN4O

MFCD18429294

  • Molecular FormulaC21H23ClN4O
  • Average mass382.887 Da
  • Monoisotopic mass382.156036 Da
  • ChemSpider ID2339905

More details:

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

(5-Chlor-2-{3-[(diethylamino)methyl]-5-methyl-4H-1,2,4-triazol-4-yl}phenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(5-Chloro-2-{3-[(diethylamino)methyl]-5-methyl-4H-1,2,4-triazol-4-yl}phenyl)(phenyl)methanone [ACD/IUPAC Name]
(5-Chloro-2-{3-[(diéthylamino)méthyl]-5-méthyl-4H-1,2,4-triazol-4-yl}phényl)(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (5-chloro-2-(3-((diethylamino)methyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenyl-
Methanone, [5-chloro-2-[3-[(diethylamino)methyl]-5-methyl-4H-1,2,4-triazol-4-yl]phenyl]phenyl- [ACD/Index Name]
MFCD18429294
(5-Chloro-2-(3-((diethylamino)methyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)(phenyl)methanone
{[4-(2-BENZOYL-4-CHLOROPHENYL)-5-METHYL-1,2,4-TRIAZOL-3-YL]METHYL}DIETHYLAMINE
{[4-(2-BENZOYL-4-CHLOROPHENYL)-5-METHYL-4H-1,2,4-TRIAZOL-3-YL]METHYL}DIETHYLAMINE
38150-34-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 576.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.4±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 110.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 8.08
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 62.48
ACD/KOC (pH 7.4): 411.32
Polar Surface Area: 51 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 320.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-008 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):  26.06
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.331 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.515E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3672
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8163  (months      )
   Biowin4 (Primary Survey Model) :   2.7561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2367
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0645
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 16.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  2.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3082 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.699E+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 = 1.330 (BCF = 21.4)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.251E+011  hours   (3.021E+010 days)
    Half-Life from Model Lake :  7.91E+012  hours   (3.296E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       2.95e-007       2.69         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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