ChemSpider 2D Image | 1-(Phenylthio)azepan-2-one | C12H15NOS

1-(Phenylthio)azepan-2-one

  • Molecular FormulaC12H15NOS
  • Average mass221.319 Da
  • Monoisotopic mass221.087433 Da
  • ChemSpider ID106319

More details:

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

1-(Phenylsulfanyl)-2-azepanon [German] [ACD/IUPAC Name]
1-(Phenylsulfanyl)-2-azepanone [ACD/IUPAC Name]
1-(Phénylsulfanyl)-2-azépanone [French] [ACD/IUPAC Name]
1-(Phenylsulfanyl)azepan-2-one
1-(Phenylthio)azepan-2-one
1-Phenylsulfanyl-azepan-2-one
253-045-5 [EINECS]
2H-Azepin-2-one, hexahydro-1-(phenylthio)- [ACD/Index Name]
36452-23-0 [RN]
hexahydro-1-(phenylthio)-2H-azepin-2-one
More...

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

BAS 00531433 [DBID]
MLS000071653 [DBID]
SMR000009094 [DBID]
ZINC00256136 [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: 343.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.5±23.2 °C
Index of Refraction: 1.604
Molar Refractivity: 64.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.67
ACD/KOC (pH 5.5): 626.14
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.67
ACD/KOC (pH 7.4): 626.14
Polar Surface Area: 46 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 187.6±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-006  (Modified Grain method)
    Subcooled liquid VP: 4.28E-005 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):  575.1
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2770.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.000E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7703
   Biowin2 (Non-Linear Model)     :   0.8409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1934
   Biowin6 (MITI Non-Linear Model):   0.1110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0230
 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):  0.00571 Pa (4.28E-005 mm Hg)
  Log Koa (Koawin est  ): 8.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000526 
       Octanol/air (Koa) model:  4.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0186 
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  0.00323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4490 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3996
      Log Koc:  3.602 

 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 = 0.896 (BCF = 7.87)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.006E+004  hours   (2086 days)
    Half-Life from Model Lake : 5.462E+005  hours   (2.276E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.112           6.35         1000       
   Water     24.3            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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