ChemSpider 2D Image | Drinabant | C23H20Cl2F2N2O2S

Drinabant

  • Molecular FormulaC23H20Cl2F2N2O2S
  • Average mass497.385 Da
  • Monoisotopic mass496.059052 Da
  • ChemSpider ID8453947

More details:






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

358970-97-5 [RN]
9033
drinabant [French] [INN]
drinabant [Spanish] [INN]
Drinabant [INN]
drinabantum [Latin] [INN]
Methanesulfonamide, N-[1-[bis(4-chlorophenyl)methyl]-3-azetidinyl]-N-(3,5-difluorophenyl)- [ACD/Index Name]
N-{1-[Bis(4-chlorophenyl)methyl]-3-azetidinyl}-N-(3,5-difluorophenyl)methanesulfonamide [ACD/IUPAC Name]
N-{1-[Bis(4-chlorophényl)méthyl]-3-azétidinyl}-N-(3,5-difluorophényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-{1-[Bis(4-chlorphenyl)methyl]-3-azetidinyl}-N-(3,5-difluorphenyl)methansulfonamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61S98RLL5I [DBID]
UNII:61S98RLL5I [DBID]
UNII-61S98RLL5I [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 581.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.6±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3445.76
ACD/KOC (pH 5.5): 9901.63
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6404.88
ACD/KOC (pH 7.4): 18404.84
Polar Surface Area: 49 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 341.0±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-009 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):  0.03294
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.780E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6793
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6181  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5384  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6724
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3401
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5121 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 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    :  3.058E+006
      Log Koc:  6.485 

 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 = 4.135 (BCF = 1.363e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.863E+007  hours   (1.61E+006 days)
    Half-Life from Model Lake : 4.214E+008  hours   (1.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.00953         3.64         1000       
   Water     1.1             4.32e+003    1000       
   Soil      49.9            8.64e+003    1000       
   Sediment  49              3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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