ChemSpider 2D Image | F-15845 FREE BASE | C20H25NO2S2

F-15845 FREE BASE

  • Molecular FormulaC20H25NO2S2
  • Average mass375.548 Da
  • Monoisotopic mass375.132660 Da
  • ChemSpider ID9741760

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-3,4-Dihydro-N-[(2S)-3-[(2-methoxyphenyl)thio]-2-methylpropyl]-2H-1,5-benzoxathiepin-3-amine
(3R)-N-{(2S)-3-[(2-Methoxyphenyl)sulfanyl]-2-methylpropyl}-3,4-dihydro-2H-1,5-benzoxathiepin-3-amin [German] [ACD/IUPAC Name]
(3R)-N-{(2S)-3-[(2-Methoxyphenyl)sulfanyl]-2-methylpropyl}-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine [ACD/IUPAC Name]
(3R)-N-{(2S)-3-[(2-Méthoxyphényl)sulfanyl]-2-méthylpropyl}-3,4-dihydro-2H-1,5-benzoxathiépin-3-amine [French] [ACD/IUPAC Name]
2H-1,5-Benzoxathiepin-3-amine, 3,4-dihydro-N-[(2S)-3-[(2-methoxyphenyl)thio]-2-methylpropyl]-, (3R)- [ACD/Index Name]
470454-73-0 [RN]
F-15845 FREE BASE
3,4-dihydro-N-[(2S)-3-[(2-methoxyphenyl)thio]-2-methylpropyl]-2H-(3R)-1,5-benzoxathiepin-3-amine
CHEMBL511058
f15845
More...

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

937TSH5BGH [DBID]
UNII:937TSH5BGH [DBID]
UNII-937TSH5BGH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.2±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 32.78
ACD/KOC (pH 5.5): 100.51
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1589.54
ACD/KOC (pH 7.4): 4874.58
Polar Surface Area: 81 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 310.2±5.0 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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-007 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):  1.547
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -10.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9864
   Biowin2 (Non-Linear Model)     :   0.9638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1853
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1324
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 16.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  2.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6299 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.044E+005
      Log Koc:  5.607 

 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 = 3.317 (BCF = 2075)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.134E+009  hours   (1.306E+008 days)
    Half-Life from Model Lake : 3.419E+010  hours   (1.425E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       2.13e-005       1.24         1000       
   Water     6.99            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  25.5            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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