ChemSpider 2D Image | CGI-1842 | C22H20BrN5O2

CGI-1842

  • Molecular FormulaC22H20BrN5O2
  • Average mass466.331 Da
  • Monoisotopic mass465.080017 Da
  • ChemSpider ID9865969

More details:






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

1-{1-[(2-Amino-4-pyridinyl)methyl]-1H-indol-4-yl}-3-(5-brom-2-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-{1-[(2-Amino-4-pyridinyl)methyl]-1H-indol-4-yl}-3-(5-bromo-2-methoxyphenyl)urea [ACD/IUPAC Name]
1-{1-[(2-Amino-4-pyridinyl)méthyl]-1H-indol-4-yl}-3-(5-bromo-2-méthoxyphényl)urée [French] [ACD/IUPAC Name]
900573-88-8 [RN]
CGI-1842
Urea, N-[1-[(2-amino-4-pyridinyl)methyl]-1H-indol-4-yl]-N'-(5-bromo-2-methoxyphenyl)- [ACD/Index Name]
1-[1-[(2-amino-4-pyridyl)methyl]-4-indolyl]-3-(5-bromo-2-methoxyphenyl)urea
1-[1-[(2-amino-4-pyridyl)methyl]indol-4-yl]-3-(5-bromo-2-methoxy-phenyl)urea
1-[1-[(2-aminopyridin-4-yl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea
1-[1-[(2-aminopyridin-4-yl)methyl]indol-4-yl]-3-(5-bromo-2-methoxy-phenyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

980M4N37DH [DBID]
UNII:980M4N37DH [DBID]
UNII-980M4N37DH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 606.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.8±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 118.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 100.68
ACD/KOC (pH 5.5): 365.37
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2070.73
ACD/KOC (pH 7.4): 7514.41
Polar Surface Area: 94 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 309.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  0.09479
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019107 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.833E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -19.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1588
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6254  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4693
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2407
 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):  9.77E-010 Pa (7.33E-012 mm Hg)
  Log Koa (Koawin est  ): 24.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+003 
       Octanol/air (Koa) model:  1.08E+012 
   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 = 275.7495 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.928 Min
   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    :  1.015E+006
      Log Koc:  6.006 

 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 = 2.990 (BCF = 978.1)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.686E+018  hours   (1.536E+017 days)
    Half-Life from Model Lake : 4.021E+019  hours   (1.676E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       1.24e-010       0.931        1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.74            3.89e+004    0          
     Persistence Time: 9.02e+003 hr




                    

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