ChemSpider 2D Image | (R)-Israpafant | C28H29ClN4S

(R)-Israpafant

  • Molecular FormulaC28H29ClN4S
  • Average mass489.075 Da
  • Monoisotopic mass488.180145 Da
  • ChemSpider ID552203

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-Israpafant
(6R)-4-(2-Chlorophenyl)-2-[2-(4-isobutylphenyl)ethyl]-6,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine [ACD/IUPAC Name]
(6R)-4-(2-Chlorophényl)-2-[2-(4-isobutylphényl)éthyl]-6,9-diméthyl-6H-thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépine [French] [ACD/IUPAC Name]
(6R)-4-(2-Chlorphenyl)-2-[2-(4-isobutylphenyl)ethyl]-6,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin [German] [ACD/IUPAC Name]
117279-73-9 [RN]
136624-40-3 [RN]
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 4-(2-chlorophenyl)-6,9-dimethyl-2-[2-[4-(2-methylpropyl)phenyl]ethyl]-, (6R)- [ACD/Index Name]
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 4-(2-chlorophenyl)-6,9-dimethyl-2-[2-[4-(2-methylpropyl)phenyl]ethyl]-, (R)-
Israpafant [INN] [Wiki]
UNII-O3MCV749SW

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

Y-24180 [DBID]
D02590 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.2±34.3 °C
Index of Refraction: 1.668
Molar Refractivity: 143.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 6.54
ACD/BCF (pH 5.5): 55313.33
ACD/KOC (pH 5.5): 86347.12
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 55424.70
ACD/KOC (pH 7.4): 86520.97
Polar Surface Area: 71 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 385.6±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) =  8.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-013  (Modified Grain method)
    Subcooled liquid VP: 6.33E-011 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):  5.973e-006
       log Kow used: 8.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3929e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.24  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5510
   Biowin2 (Non-Linear Model)     :   0.0255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6124  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7027  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8476
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5337
 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):  8.44E-009 Pa (6.33E-011 mm Hg)
  Log Koa (Koawin est  ): 18.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  355 
       Octanol/air (Koa) model:  4.85E+005 
   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 =  53.3300 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.21E+009
      Log Koc:  9.344 

 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 = 3.108 (BCF = 1284)
       log Kow used: 8.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.022E+008  hours   (2.509E+007 days)
    Half-Life from Model Lake :  6.57E+009  hours   (2.737E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0121          4.81         1000       
   Water     0.689           4.32e+003    1000       
   Soil      44.7            8.64e+003    1000       
   Sediment  54.6            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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