ChemSpider 2D Image | BMS-645737 | C20H20N8O

BMS-645737

  • Molecular FormulaC20H20N8O
  • Average mass388.426 Da
  • Monoisotopic mass388.175995 Da
  • ChemSpider ID11299359

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

5-Isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amin [German] [ACD/IUPAC Name]
5-Isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine [ACD/IUPAC Name]
5-Isopropyl-6-(5-méthyl-1,3,4-oxadiazol-2-yl)-N-(2-méthyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine [French] [ACD/IUPAC Name]
6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
651744-16-0 [RN]
BMS-645737
Pyrrolo[2,1-f][1,2,4]triazin-4-amine, 5-(1-methylethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)- [ACD/Index Name]
[5-isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-(2-methyl-1H-pyrrolo[3,2-e]pyridin-5-yl)amine
[651744-16-0]
5-Isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo-[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

86H6HFH34L [DBID]
UNII:86H6HFH34L [DBID]
UNII-86H6HFH34L [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.775
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.34
ACD/KOC (pH 5.5): 200.71
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.50
ACD/KOC (pH 7.4): 235.83
Polar Surface Area: 110 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 258.6±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  0.5999
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.986E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -20.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4929
   Biowin2 (Non-Linear Model)     :   0.0640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9813  (months      )
   Biowin4 (Primary Survey Model) :   2.9734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4861
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9029
 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):  4.68E-009 Pa (3.51E-011 mm Hg)
  Log Koa (Koawin est  ): 23.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  641 
       Octanol/air (Koa) model:  2.17E+011 
   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 = 206.5466 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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    :  1.252E+007
      Log Koc:  7.098 

 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 = 1.707 (BCF = 50.92)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.094E+019  hours   (1.289E+018 days)
    Half-Life from Model Lake : 3.375E+020  hours   (1.406E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       8.64e-012       1.24         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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