ChemSpider 2D Image | Foropafant | C28H40N4S

Foropafant

  • Molecular FormulaC28H40N4S
  • Average mass464.709 Da
  • Monoisotopic mass464.297363 Da
  • ChemSpider ID106617

More details:

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

1,2-Ethanediamine, N,N-dimethyl-N'-(3-pyridinylmethyl)-N'-(4-(2,4,6-tris(1-methylethyl)phenyl)-2-thiazolyl)-
1,2-Ethanediamine, N1,N1-dimethyl-N2-(3-pyridinylmethyl)-N2-[4-[2,4,6-tris(1-methylethyl)phenyl]-2-thiazolyl]- [ACD/Index Name]
136468-36-5 [RN]
Faropafant
foropafant [French] [INN]
foropafant [Spanish] [INN]
Foropafant [INN]
foropafantum [Latin] [INN]
MFCD00904759 [MDL number]
N-(2-Dimethylaminoethyl)-N-(3-pyridinylmethyl)(4-(2,4,6-triisopropylphenyl)thiazol-2-yl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7341 [DBID]
SR 27417 [DBID]
SR-27417 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 571.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±32.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 144.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.95
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 42.72
    ACD/KOC (pH 5.5): 73.44
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 1786.77
    ACD/KOC (pH 7.4): 3071.42
    Polar Surface Area: 61 Å2
    Polarizability: 57.2±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 436.3±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.03823
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -13.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1252
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2239  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3769  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7989
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1766
 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):  2E-007 Pa (1.5E-009 mm Hg)
  Log Koa (Koawin est  ): 20.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15 
       Octanol/air (Koa) model:  2.34E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9127 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.598E+007
      Log Koc:  7.556 

 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 = 3.482 (BCF = 3036)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.281E+011  hours   (2.2E+010 days)
    Half-Life from Model Lake : 5.761E+012  hours   (2.4E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       2.02e-006       1.99         1000       
   Water     0.594           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

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