ChemSpider 2D Image | 1-Azepanyl(2-chlorophenyl)methanone | C13H16ClNO

1-Azepanyl(2-chlorophenyl)methanone

  • Molecular FormulaC13H16ClNO
  • Average mass237.725 Da
  • Monoisotopic mass237.092041 Da
  • ChemSpider ID215049

More details:

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

1-Azepanyl(2-chlorophenyl)methanone [ACD/IUPAC Name]
1-Azépanyl(2-chlorophényl)méthanone [French] [ACD/IUPAC Name]
1-Azepanyl(2-chlorphenyl)methanon [German] [ACD/IUPAC Name]
Azepan-1-yl(2-chlorophenyl)methanone
Azepan-1-yl-(2-chloro-phenyl)-methanone
Methanone, (2-chlorophenyl)(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
1-(2-chlorobenzoyl)azepane
1-[(2-CHLOROPHENYL)CARBONYL]AZEPANE
18494-63-8 [RN]
21383-22-2 [RN]
More...

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

BAS 00483291 [DBID]
CBDivE_012938 [DBID]
NSC58038 [DBID]
ZINC00126073 [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: 377.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 181.9±23.2 °C
Index of Refraction: 1.557
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.85
ACD/KOC (pH 5.5): 1170.73
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.85
ACD/KOC (pH 7.4): 1170.73
Polar Surface Area: 20 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 204.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  48.68
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.5766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2889
   Biowin6 (MITI Non-Linear Model):   0.1454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2359
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 9.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.000923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.0687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3229 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2070
      Log Koc:  3.316 

 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 = 1.783 (BCF = 60.7)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.359E+004  hours   (3483 days)
    Half-Life from Model Lake :  9.12E+005  hours   (3.8E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.0652          8.2          1000       
   Water     13.4            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.505           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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