ChemSpider 2D Image | (3R,4S)-1-{6-[3-(Methylsulfonyl)phenyl]-4-pyrimidinyl}-4-(2,4,5-trifluorophenyl)-3-pyrrolidinamine | C21H19F3N4O2S

(3R,4S)-1-{6-[3-(Methylsulfonyl)phenyl]-4-pyrimidinyl}-4-(2,4,5-trifluorophenyl)-3-pyrrolidinamine

  • Molecular FormulaC21H19F3N4O2S
  • Average mass448.461 Da
  • Monoisotopic mass448.118073 Da
  • ChemSpider ID20581178
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,4S)-1-{6-[3-(Methylsulfonyl)phenyl]-4-pyrimidinyl}-4-(2,4,5-trifluorophenyl)-3-pyrrolidinamine [ACD/IUPAC Name]
(3R,4S)-1-{6-[3-(Méthylsulfonyl)phényl]-4-pyrimidinyl}-4-(2,4,5-trifluorophényl)-3-pyrrolidinamine [French] [ACD/IUPAC Name]
(3R,4S)-1-{6-[3-(Methylsulfonyl)phenyl]-4-pyrimidinyl}-4-(2,4,5-trifluorphenyl)-3-pyrrolidinamin [German] [ACD/IUPAC Name]
(3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
3-Pyrrolidinamine, 1-[6-[3-(methylsulfonyl)phenyl]-4-pyrimidinyl]-4-(2,4,5-trifluorophenyl)-, (3R,4S)- [ACD/Index Name]
(3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
DLI
Pyrrolidine-constrained phenethylamine 29g

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

Density: 1.4±0.1 g/cm3
Boiling Point: 649.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.8±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.43
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 119.32
Polar Surface Area: 98 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 321.9±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-012  (Modified Grain method)
    Subcooled liquid VP: 9.6E-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):  296.7
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7578.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.248E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -15.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8927
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6821  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5132
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1864
 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):  1.28E-007 Pa (9.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  7.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0832 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 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    :  1.965E+005
      Log Koc:  5.293 

 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 = 0.850 (BCF = 7.072)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+014  hours   (6.107E+012 days)
    Half-Life from Model Lake : 1.599E+015  hours   (6.662E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       5.6e-008        2.95         1000       
   Water     23.1            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 3.04e+003 hr




                    

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