ChemSpider 2D Image | 5-Chloro-2-{2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazino}-N-(4-methylphenyl)-4-pyrimidinecarboxamide | C23H24ClN5O3

5-Chloro-2-{2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazino}-N-(4-methylphenyl)-4-pyrimidinecarboxamide

  • Molecular FormulaC23H24ClN5O3
  • Average mass453.921 Da
  • Monoisotopic mass453.156769 Da
  • ChemSpider ID12260903

More details:

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

5-Chlor-2-{2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazino}-N-(4-methylphenyl)-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
5-Chloro-2-{2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazino}-N-(4-methylphenyl)-4-pyrimidinecarboxamide [ACD/IUPAC Name]
5-Chloro-2-{2-[2-(2,3-diméthylphénoxy)propanoyl]hydrazino}-N-(4-méthylphényl)-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-Chloro-2-{2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazino}-N-(4-methylphenyl)pyrimidine-4-carboxamide
Propanoic acid, 2-(2,3-dimethylphenoxy)-, 2-[5-chloro-4-[[(4-methylphenyl)amino]carbonyl]-2-pyrimidinyl]hydrazide [ACD/Index Name]
2-(2,3-dimethylphenoxy)-N-({5-chloro-4-[N-(4-methylphenyl)carbamoyl]pyrimidin-2-yl}amino)propanamide
5-chloro-2-[2-(2,3-dimethylphenoxy)propanehydrazido]-N-(4-methylphenyl)pyrimidine-4-carboxamide
5-chloro-2-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-N-(4-methylphenyl)pyrimidine-4-carboxamide
5-chloro-2-{2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl}-N-(4-methylphenyl)pyrimidine-4-carboxamide
898636-98-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.18
ACD/KOC (pH 5.5): 1817.55
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.60
ACD/KOC (pH 7.4): 1791.64
Polar Surface Area: 105 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 342.7±3.0 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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-016  (Modified Grain method)
    Subcooled liquid VP: 4.25E-013 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):  0.04007
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.575E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -13.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.7718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6526  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5434
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0802
 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):  5.67E-011 Pa (4.25E-013 mm Hg)
  Log Koa (Koawin est  ): 18.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+004 
       Octanol/air (Koa) model:  1.74E+006 
   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 =  99.5941 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 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    :  2.14E+004
      Log Koc:  4.330 

 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 = 3.398 (BCF = 2503)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.73E+012  hours   (7.209E+010 days)
    Half-Life from Model Lake : 1.887E+013  hours   (7.864E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00346         2.58         1000       
   Water     2.51            4.32e+003    1000       
   Soil      73.3            8.64e+003    1000       
   Sediment  24.2            3.89e+004    0          
     Persistence Time: 9.37e+003 hr

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