ChemSpider 2D Image | Ranirestat | C17H11BrFN3O4

Ranirestat

  • Molecular FormulaC17H11BrFN3O4
  • Average mass420.189 Da
  • Monoisotopic mass418.991699 Da
  • ChemSpider ID135685
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-2'-(4-Bromo-2-fluorobenzyl)-1'H,2H,5H-spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5(2'H)-tetrone [ACD/IUPAC Name]
147254-64-6 [RN]
8471
Ranirestat [INN] [Wiki]
Spiro[pyrrolidine-3,4'(1'H)-pyrrolo[1,2-a]pyrazine]-1',2,3',5(2'H)-tetrone, 2'-[(4-bromo-2-fluorophenyl)methyl]-, (3R)- [ACD/Index Name]
Z26P56GFTV
(3R)-2'-(4-bromo-2-fluoro-benzyl)spiro[pyrrolidine-3,4'-pyrrolo[1,2-d]pyrazine]-1',2,3',5-diquinone
(3R)-2'-[(4-bromo-2-fluorophenyl)methyl]-2',3'-dihydro-1'H-spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
(3R)-2'-[(4-bromo-2-fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
(3R)-2'-[(4-bromo-2-fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-d]pyrazine]-1',2,3',5-tetrone
More...

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

AS-3201 [DBID]
SX 3201 [DBID]
SX-3030 [DBID]
SX-3201 [DBID]
SX-3202 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 702.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.8±32.9 °C
Index of Refraction: 1.750
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.14
ACD/KOC (pH 5.5): 182.71
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.13
ACD/KOC (pH 7.4): 182.56
Polar Surface Area: 88 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 70.1±7.0 dyne/cm
Molar Volume: 228.4±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-017  (Modified Grain method)
    Subcooled liquid VP: 2.85E-014 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):  23.93
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  857.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.188E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -19.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5568
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2728
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1981
 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):  3.8E-012 Pa (2.85E-014 mm Hg)
  Log Koa (Koawin est  ): 21.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E+005 
       Octanol/air (Koa) model:  5.16E+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 = 128.2260 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.733E+004
      Log Koc:  4.239 

 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 = 1.087 (BCF = 12.21)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.939E+017  hours   (2.058E+016 days)
    Half-Life from Model Lake : 5.388E+018  hours   (2.245E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       6.58e-007       2            1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr




                    

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