ChemSpider 2D Image | temelastine | C21H24BrN5O

temelastine

  • Molecular FormulaC21H24BrN5O
  • Average mass442.352 Da
  • Monoisotopic mass441.116425 Da
  • ChemSpider ID50101

More details:

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

2-[[4-(5-Bromo-3-methyl-2-pyridyl)butyl]amino]-5-[(6-methyl-3-pyridyl)methyl]-4(1H)-pyrimidinone
2-{[4-(5-Brom-3-methyl-2-pyridinyl)butyl]amino}-5-[(6-methyl-3-pyridinyl)methyl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-{[4-(5-Bromo-3-methyl-2-pyridinyl)butyl]amino}-5-[(6-methyl-3-pyridinyl)methyl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-{[4-(5-Bromo-3-méthyl-2-pyridinyl)butyl]amino}-5-[(6-méthyl-3-pyridinyl)méthyl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-{[4-(5-Bromo-3-methylpyridin-2-yl)butyl]amino}-5-[(6-methylpyridin-3-yl)methyl]pyrimidin-4(1H)-one
2-{[4-(5-bromo-3-methylpyridin-2-yl)butyl]amino}-5-[(6-methylpyridin-3-yl)methyl]pyrimidin-4-ol
4(1H)-pyrimidinone, 2-[[4-(5-bromo-3-methyl-2-pyridinyl)butyl]amino]-5-[(6-methyl-3-pyridinyl)methyl]-
4(3H)-Pyrimidinone, 2-[[4-(5-bromo-3-methyl-2-pyridinyl)butyl]amino]-5-[(6-methyl-3-pyridinyl)methyl]- [ACD/Index Name]
86181-42-2 [RN]
BF6IGI53XH
More...

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

5868 [DBID]

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: 1.647
Molar Refractivity: 115.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 53.22
ACD/KOC (pH 5.5): 451.04
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 138.72
ACD/KOC (pH 7.4): 1175.71
Polar Surface Area: 79 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 316.6±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  1.846
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.306E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -18.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5463
   Biowin2 (Non-Linear Model)     :   0.0382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3037  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2104
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0905
 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):  2.24E-010 Pa (1.68E-012 mm Hg)
  Log Koa (Koawin est  ): 23.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+004 
       Octanol/air (Koa) model:  2.16E+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 = 104.5315 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  4.188E+006
      Log Koc:  6.622 

 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 = 3.137 (BCF = 1370)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.629E+017  hours   (1.929E+016 days)
    Half-Life from Model Lake :  5.05E+018  hours   (2.104E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       4.3e-009        2.23         1000       
   Water     2.94            4.32e+003    1000       
   Soil      83.4            8.64e+003    1000       
   Sediment  13.6            3.89e+004    0          
     Persistence Time: 9.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement