Found 620 results

Search term: MF = 'C_{22}H_{21}ClN_{6}O_{2}'
ChemSpider 2D Image | N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-(4,6-dimethyl-2-pyrimidinyl)-N''-(2-furoyl)guanidine | C22H21ClN6O2

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-(4,6-dimethyl-2-pyrimidinyl)-N''-(2-furoyl)guanidine

  • Molecular FormulaC22H21ClN6O2
  • Average mass436.894 Da
  • Monoisotopic mass436.141449 Da
  • ChemSpider ID4058175

More details:

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

2-furancarboxamide, N-[(1E)-[[2-(5-chloro-1H-indol-3-yl)ethyl]amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene]-
2-Furancarboxamide, N-[(Z)-[[2-(5-chloro-1H-indol-3-yl)ethyl]imino][(4,6-dimethyl-2-pyrimidinyl)amino]methyl]- [ACD/Index Name]
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-(4,6-dimethyl-2-pyrimidinyl)-N''-(2-furoyl)guanidine
N-{(E)-{[2-(5-Chloro-1H-indol-3-yl)ethyl]amino}[(4,6-dimethylpyrimidin-2-yl)amino]methylene}-2-furamide
N-{N'-[2-(5-Chlor-1H-indol-3-yl)ethyl]-N-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl}-2-furamid [German] [ACD/IUPAC Name]
N-{N'-[2-(5-Chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl}-2-furamide [ACD/IUPAC Name]
N-{N'-[2-(5-Chloro-1H-indol-3-yl)éthyl]-N-(4,6-diméthyl-2-pyrimidinyl)carbamimidoyl}-2-furamide [French] [ACD/IUPAC Name]
(2E)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-3-{[2-(5-chloroindol-3-yl)ethyl]amino}-1-(2-furyl)-2-azaprop-2-en-1-one
878976-10-4 [RN]
N-[2-(5-Chloro-1H-indol-3-yl)-ethyl]-N'-(4,6-dimethyl-pyrimidin-2-yl)-N''-(furan-2-carbonyl)-guanidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.685
    Molar Refractivity: 118.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 476.65
    ACD/KOC (pH 5.5): 2874.23
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 476.94
    ACD/KOC (pH 7.4): 2875.97
    Polar Surface Area: 108 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 312.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-015  (Modified Grain method)
    Subcooled liquid VP: 4E-012 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):  0.5778
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.741E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -16.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4975
   Biowin2 (Non-Linear Model)     :   0.0633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4702
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0147
 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):  5.33E-010 Pa (4E-012 mm Hg)
  Log Koa (Koawin est  ): 20.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E+003 
       Octanol/air (Koa) model:  1.33E+008 
   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 = 200.7164 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.484E+005
      Log Koc:  5.395 

 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 = 2.450 (BCF = 282)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.209E+015  hours   (9.204E+013 days)
    Half-Life from Model Lake :  2.41E+016  hours   (1.004E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       4.15e-007       1.28         1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.15            3.89e+004    0          
     Persistence Time: 8.19e+003 hr

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