ChemSpider 2D Image | BMS-561388 | C21H29N5O3

BMS-561388

  • Molecular FormulaC21H29N5O3
  • Average mass399.487 Da
  • Monoisotopic mass399.227051 Da
  • ChemSpider ID8084556

More details:

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

BMS-561388
N,N-Bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amin [German] [ACD/IUPAC Name]
N,N-Bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine [ACD/IUPAC Name]
N,N-Bis(2-méthoxyéthyl)-8-(4-méthoxy-2-méthylphényl)-2,7-diméthylpyrazolo[1,5-a][1,3,5]triazin-4-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]-1,3,5-triazin-4-amine, N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethyl- [ACD/Index Name]
202578-88-9 [RN]
7FC996ZZL5
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475306/
Pyrazolo[1,5-a]-1,3,5-triazine, 12-3
Unii-7FC996zzl5

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 111.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.51
ACD/KOC (pH 5.5): 518.16
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.54
ACD/KOC (pH 7.4): 518.49
Polar Surface Area: 74 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 334.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-011  (Modified Grain method)
    Subcooled liquid VP: 9.02E-009 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):  0.3891
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.646E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -10.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0467
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7615  (months      )
   Biowin4 (Primary Survey Model) :   2.8354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0151
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1116
 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):  1.2E-006 Pa (9.02E-009 mm Hg)
  Log Koa (Koawin est  ): 15.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.8210 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.231 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4776
      Log Koc:  3.679 

 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 = 2.496 (BCF = 313)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.692E+009  hours   (1.538E+008 days)
    Half-Life from Model Lake : 4.027E+010  hours   (1.678E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.000198        0.808        1000       
   Water     7.55            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  8.77            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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