ChemSpider 2D Image | 1-(3-Chlorophenyl)-3-{[(4,6-dimethyl-2-pyrimidinyl)amino][(4-ethylphenyl)amino]methylene}urea | C22H23ClN6O

1-(3-Chlorophenyl)-3-{[(4,6-dimethyl-2-pyrimidinyl)amino][(4-ethylphenyl)amino]methylene}urea

  • Molecular FormulaC22H23ClN6O
  • Average mass422.911 Da
  • Monoisotopic mass422.162201 Da
  • ChemSpider ID1467370

More details:

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

1-(3-Chlorophenyl)-3-{(E)-[(4,6-dimethylpyrimidin-2-yl)amino][(4-ethylphenyl)amino]methylene}urea
1-(3-Chlorophenyl)-3-{(Z)-[(4,6-dimethylpyrimidin-2-yl)amino][(4-ethylphenyl)amino]methylene}urea
1-(3-Chlorophenyl)-3-{[(4,6-dimethyl-2-pyrimidinyl)amino][(4-ethylphenyl)amino]methylene}urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-{[(4,6-diméthyl-2-pyrimidinyl)amino][(4-éthylphényl)amino]méthylène}urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-{[(4,6-dimethyl-2-pyrimidinyl)amino][(4-ethylphenyl)amino]methylen}harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-chlorophenyl)-N'-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-ethylphenyl)amino]methylene]-
urea, N-(3-chlorophenyl)-N'-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(4-ethylphenyl)amino]methylene]-
Urea, N-(3-chlorophenyl)-N'-[[(4,6-dimethyl-2-pyrimidinyl)amino][(4-ethylphenyl)amino]methylene]- [ACD/Index Name]
(2Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(3-chlorophenyl)-3-[(4-ethylphenyl)amino]-2-azaprop-2-enamide
(3E)-1-(3-CHLOROPHENYL)-3-[[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]-(4-ETHYLANILINO)METHYLIDENE]UREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04600496 [DBID]
ZINC04808902 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 119.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1396.36
    ACD/KOC (pH 5.5): 6200.85
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1151.28
    ACD/KOC (pH 7.4): 5112.49
    Polar Surface Area: 91 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 333.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.9475
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0603
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5635  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6499  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7537
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9256
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 17.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  4.93E+004 
   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 = 117.6456 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 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    :  1.963E+006
      Log Koc:  6.293 

 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 = 2.336 (BCF = 216.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+012  hours   (4.733E+010 days)
    Half-Life from Model Lake : 1.239E+013  hours   (5.163E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       2.36e-005       2.18         1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.51            3.89e+004    0          
     Persistence Time: 8.06e+003 hr

    Click to predict properties on the Chemicalize site


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