ChemSpider 2D Image | 1-Azepanyl{2-[(2-chloro-4-nitrophenyl)sulfanyl]phenyl}methanone | C19H19ClN2O3S

1-Azepanyl{2-[(2-chloro-4-nitrophenyl)sulfanyl]phenyl}methanone

  • Molecular FormulaC19H19ClN2O3S
  • Average mass390.884 Da
  • Monoisotopic mass390.080475 Da
  • ChemSpider ID1101333

More details:

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

1-Azepanyl{2-[(2-chlor-4-nitrophenyl)sulfanyl]phenyl}methanon [German] [ACD/IUPAC Name]
1-Azepanyl{2-[(2-chloro-4-nitrophenyl)sulfanyl]phenyl}methanone [ACD/IUPAC Name]
1-Azépanyl{2-[(2-chloro-4-nitrophényl)sulfanyl]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, [2-[(2-chloro-4-nitrophenyl)thio]phenyl](hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
1-{2-[(2-CHLORO-4-NITROPHENYL)SULFANYL]BENZOYL}AZEPANE
1-{2-[(2-chloro-4-nitrophenyl)thio]benzoyl}azepane
azaperhydroepinyl 2-(2-chloro-4-nitrophenylthio)phenyl ketone
Azepan-1-yl-[2-(2-chloro-4-nitro-phenylsulfanyl)-phenyl]-methanone

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

ZINC01141107 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1838.57
ACD/KOC (pH 5.5): 7556.36
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1838.57
ACD/KOC (pH 7.4): 7556.36
Polar Surface Area: 91 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 285.1±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-011  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  0.03908
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.712E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -10.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2841
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9050  (months      )
   Biowin4 (Primary Survey Model) :   3.2155  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3297
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7362
 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):  9.12E-007 Pa (6.84E-009 mm Hg)
  Log Koa (Koawin est  ): 16.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  5.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9906 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.663E+005
      Log Koc:  5.221 

 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 = 3.412 (BCF = 2582)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.649E+009  hours   (1.937E+008 days)
    Half-Life from Model Lake : 5.071E+010  hours   (2.113E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.000163        6.11         1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

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