ChemSpider 2D Image | terbogrel | C23H27N5O2


  • Molecular FormulaC23H27N5O2
  • Average mass405.493 Da
  • Monoisotopic mass405.216461 Da
  • ChemSpider ID4952549
  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-6-(3-{[(Z)-(tert-Butylamino)(cyanoamino)methylene]amino}phenyl)-6-(pyridin-3-yl)hex-5-enoic acid
(5E)-6-[3-(N''-tert-butyl-N'-cyanocarbamimidamido)phenyl]-6-(pyridin-3-yl)hex-5-enoic acid
(5E)-6-[m-(3-tert-Butyl-2-cyanoguanidino)phenyl]-6-(3-pyridyl)-5-hexenoic acid
(5E)-6-{3-[(E)-{(Cyanamino)[(2-methyl-2-propanyl)amino]methylen}amino]phenyl}-6-(3-pyridinyl)-5-hexensäure [German] [ACD/IUPAC Name]
(5E)-6-{3-[(E)-{(Cyanoamino)[(2-methyl-2-propanyl)amino]methylene}amino]phenyl}-6-(3-pyridinyl)-5-hexenoic acid [ACD/IUPAC Name]
149979-74-8 [RN]
5-Hexenoic acid, 6-[3-[[(1E)-(cyanoamino)[(1,1-dimethylethyl)amino]methylene]amino]phenyl]-6-(3-pyridinyl)-, (5E)- [ACD/Index Name]
5-hexenoic acid, 6-[3-[[(1Z)-(cyanoamino)[(1,1-dimethylethyl)amino]methylene]amino]phenyl]-6-(3-pyridinyl)-, (5E)-
Acide (5E)-6-{3-[(E)-{(cyanoamino)[(2-méthyl-2-propanyl)amino]méthylène}amino]phényl}-6-(3-pyridinyl)-5-hexénoïque [French] [ACD/IUPAC Name]
terbogrel [INN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 613.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 324.8±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 15.75
ACD/KOC (pH 5.5): 127.28
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.87
Polar Surface Area: 110 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 358.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-010 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):  1.977
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5123.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.626E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -16.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0549
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1064  (months      )
   Biowin4 (Primary Survey Model) :   3.3677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2152
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0542
 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):  3.56E-008 Pa (2.67E-010 mm Hg)
  Log Koa (Koawin est  ): 20.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.3 
       Octanol/air (Koa) model:  2.2E+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 = 131.7983 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  5.223E+004
      Log Koc:  4.718 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+015  hours   (1.247E+014 days)
    Half-Life from Model Lake : 3.264E+016  hours   (1.36E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       1.01e-008       0.155        1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr


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