ChemSpider 2D Image | (E)-N-((2-(5-chloro-1H-indol-3-yl)ethylamino)(4,6-dimethylpyrimidin-2-ylamino)methylene)pivalamide | C22H27ClN6O

(E)-N-((2-(5-chloro-1H-indol-3-yl)ethylamino)(4,6-dimethylpyrimidin-2-ylamino)methylene)pivalamide

  • Molecular FormulaC22H27ClN6O
  • Average mass426.942 Da
  • Monoisotopic mass426.193481 Da
  • ChemSpider ID4058152

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

(E)-N-((2-(5-chloro-1H-indol-3-yl)ethylamino)(4,6-dimethylpyrimidin-2-ylamino)methylene)pivalamide
N-{(E)-{[2-(5-Chlor-1H-indol-3-yl)ethyl]amino}[(4,6-dimethyl-2-pyrimidinyl)amino]methylen}-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-{(E)-{[2-(5-Chloro-1H-indol-3-yl)ethyl]amino}[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-{(E)-{[2-(5-Chloro-1H-indol-3-yl)éthyl]amino}[(4,6-diméthyl-2-pyrimidinyl)amino]méthylène}-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-{(E)-{[2-(5-Chloro-1H-indol-3-yl)ethyl]amino}[(4,6-dimethylpyrimidin-2-yl)amino]methylene}-2,2-dimethylpropanamide
Propanamide, N-[(1E)-[[2-(5-chloro-1H-indol-3-yl)ethyl]amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene]-2,2-dimethyl- [ACD/Index Name]
(1E)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-1-{[2-(5-chloroindol-3-yl)ethyl]amino}-4,4-dimethyl-2-azapent-1-en-3-one
827006-95-1 [RN]
N-[2-(5-Chloro-1H-indol-3-yl)-ethyl]-N'-(2,2-dimethyl-propionyl)-N''-(4,6-dimethyl-pyrimidin-2-yl)-guanidine
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04740394 [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: 623.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.7±34.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 119.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 618.38
    ACD/KOC (pH 5.5): 3464.00
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 618.40
    ACD/KOC (pH 7.4): 3464.12
    Polar Surface Area: 95 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 336.9±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-014  (Modified Grain method)
    Subcooled liquid VP: 2.35E-011 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):  0.3418
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.234E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -15.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3183
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4232  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3964
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3013
 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):  3.13E-009 Pa (2.35E-011 mm Hg)
  Log Koa (Koawin est  ): 20.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  957 
       Octanol/air (Koa) model:  2.46E+007 
   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 = 165.3882 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 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    :  2.118E+005
      Log Koc:  5.326 

 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 = 2.712 (BCF = 515.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+014  hours   (7.672E+012 days)
    Half-Life from Model Lake : 2.009E+015  hours   (8.37E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       7.45e-007       1.55         1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.68            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

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