ChemSpider 2D Image | BMS-196085 | C24H26F2N2O5S

BMS-196085

  • Molecular FormulaC24H26F2N2O5S
  • Average mass492.535 Da
  • Monoisotopic mass492.153046 Da
  • ChemSpider ID8045977

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

170686-10-9 [RN]
BMS-196085
FM0D5L3W03
Methanesulfonamide, N-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]- [ACD/Index Name]
N-{5-[(1R)-2-({(1R)-1-[4-(Difluormethoxy)phenyl]-2-phenylethyl}amino)-1-hydroxyethyl]-2-hydroxyphenyl}methansulfonamid [German] [ACD/IUPAC Name]
N-{5-[(1R)-2-({(1R)-1-[4-(Difluoromethoxy)phenyl]-2-phenylethyl}amino)-1-hydroxyethyl]-2-hydroxyphenyl}methanesulfonamide [ACD/IUPAC Name]
N-{5-[(1R)-2-({(1R)-1-[4-(Difluorométhoxy)phényl]-2-phényléthyl}amino)-1-hydroxyéthyl]-2-hydroxyphényl}méthanesulfonamide [French] [ACD/IUPAC Name]
CHEMBL322862
Methanesulfonamide, N-(5-((1R)-2-(((1R)-1-(4-(difluoromethoxy)phenyl)-2-phenylethyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)-
N-(5-((R)-2-((R)-1-(4-(difluoromethoxy)phenyl)-2-phenylethylamino)-1-hydroxyethyl)-2-hydroxyphenyl)methanesulfonamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 645.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.3±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 12.91
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 47.16
ACD/KOC (pH 7.4): 444.83
Polar Surface Area: 116 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 358.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-017  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  51.66
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -18.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2561
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2405  (months      )
   Biowin4 (Primary Survey Model) :   3.3630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2420
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2028
 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):  5.33E-012 Pa (4E-014 mm Hg)
  Log Koa (Koawin est  ): 22.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E+005 
       Octanol/air (Koa) model:  3.6E+009 
   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 = 144.2163 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 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    :  1.253E+005
      Log Koc:  5.098 

 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 = 1.154 (BCF = 14.27)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.375E+017  hours   (1.823E+016 days)
    Half-Life from Model Lake : 4.773E+018  hours   (1.989E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       6.05e-007       1.78         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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