ChemSpider 2D Image | AZD-1940 | C20H29F2N3O2S

AZD-1940

  • Molecular FormulaC20H29F2N3O2S
  • Average mass413.525 Da
  • Monoisotopic mass413.194855 Da
  • ChemSpider ID9850723

More details:

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

0J0035E9FT
881413-29-2 [RN]
AZD-1940
Ethanesulfonamide, N-[1-[(4,4-difluorocyclohexyl)methyl]-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl]- [ACD/Index Name]
N-[1-[(4,4-Difluorocyclohexyl)methyl]-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl]ethanesulfonamide
N-{1-[(4,4-Difluorcyclohexyl)methyl]-2-(2-methyl-2-propanyl)-1H-benzimidazol-5-yl}ethansulfonamid [German] [ACD/IUPAC Name]
N-{1-[(4,4-Difluorocyclohexyl)methyl]-2-(2-methyl-2-propanyl)-1H-benzimidazol-5-yl}ethanesulfonamide [ACD/IUPAC Name]
N-{1-[(4,4-Difluorocyclohexyl)méthyl]-2-(2-méthyl-2-propanyl)-1H-benzimidazol-5-yl}éthanesulfonamide [French] [ACD/IUPAC Name]
AZD1940
Ethanesulfonamide, N-(1-((4,4-difluorocyclohexyl)methyl)-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 548.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.2±29.6 °C
Index of Refraction: 1.578
Molar Refractivity: 107.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 836.08
ACD/KOC (pH 5.5): 3639.26
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 704.77
ACD/KOC (pH 7.4): 3067.71
Polar Surface Area: 72 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 322.4±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  0.02249
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.371E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -5.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1828
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8611  (months      )
   Biowin4 (Primary Survey Model) :   2.9442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1316
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8256
 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):  4.61E-007 Pa (3.46E-009 mm Hg)
  Log Koa (Koawin est  ): 11.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5 
       Octanol/air (Koa) model:  0.0881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5807 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.149E+005
      Log Koc:  5.618 

 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 = 3.853 (BCF = 7134)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+004  hours   (895.5 days)
    Half-Life from Model Lake : 2.346E+005  hours   (9777 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0146          1.19         1000       
   Water     3.31            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

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