ChemSpider 2D Image | BX912 | C20H23BrN8O

BX912

  • Molecular FormulaC20H23BrN8O
  • Average mass471.354 Da
  • Monoisotopic mass470.117798 Da
  • ChemSpider ID9929214

More details:

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

1-Pyrrolidinecarboxamide, N-[3-[[5-bromo-4-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
702674-56-4 [RN]
BX 912
BX912
BX-912
N-{3-[(5-Brom-4-{[2-(1H-imidazol-4-yl)ethyl]amino}-2-pyrimidinyl)amino]phenyl}-1-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-{3-[(5-Bromo-4-{[2-(1H-imidazol-4-yl)ethyl]amino}-2-pyrimidinyl)amino]phenyl}-1-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-{3-[(5-Bromo-4-{[2-(1H-imidazol-4-yl)éthyl]amino}-2-pyrimidinyl)amino]phényl}-1-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-{3-[(5-BROMO-4-{[2-(1H-IMIDAZOL-4-YL)ETHYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}PYRROLIDINE-1-CARBOXAMIDE
[702674-56-4] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.750
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.07
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 20.39
ACD/KOC (pH 7.4): 238.72
Polar Surface Area: 111 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 91.9±3.0 dyne/cm
Molar Volume: 295.3±3.0 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-016  (Modified Grain method)
    Subcooled liquid VP: 1.8E-013 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):  6.694
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -18.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0000
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6768  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7289  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7086
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9634
 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):  2.4E-011 Pa (1.8E-013 mm Hg)
  Log Koa (Koawin est  ): 21.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+005 
       Octanol/air (Koa) model:  3.58E+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 = 220.6706 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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    :  2.641E+004
      Log Koc:  4.422 

 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 = 1.295 (BCF = 19.7)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.947E+017  hours   (8.111E+015 days)
    Half-Life from Model Lake : 2.124E+018  hours   (8.848E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       2.04e-007       1.16         1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr

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