ChemSpider 2D Image | 1-[4-(4-Chloro-2-methylphenoxy)butyl]azepane | C17H26ClNO

1-[4-(4-Chloro-2-methylphenoxy)butyl]azepane

  • Molecular FormulaC17H26ClNO
  • Average mass295.847 Da
  • Monoisotopic mass295.170288 Da
  • ChemSpider ID1638851

More details:






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

1-[4-(4-Chlor-2-methylphenoxy)butyl]azepan [German] [ACD/IUPAC Name]
1-[4-(4-Chloro-2-methylphenoxy)butyl]azepane [ACD/IUPAC Name]
1-[4-(4-Chloro-2-méthylphénoxy)butyl]azépane [French] [ACD/IUPAC Name]
1H-Azepine, 1-[4-(4-chloro-2-methylphenoxy)butyl]hexahydro- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 405.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.1±25.9 °C
Index of Refraction: 1.519
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 9.02
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 15.39
ACD/KOC (pH 7.4): 55.27
Polar Surface Area: 12 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 282.5±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  1.481
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-007  atm-m3/mole
   Group Method:   1.28E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -4.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4056
   Biowin2 (Non-Linear Model)     :   0.0688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9510  (months      )
   Biowin4 (Primary Survey Model) :   2.9761  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3307
   Biowin6 (MITI Non-Linear Model):   0.1249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7372
 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):  0.00655 Pa (4.91E-005 mm Hg)
  Log Koa (Koawin est  ): 10.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000458 
       Octanol/air (Koa) model:  0.00914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  0.422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9786 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.225E+004
      Log Koc:  4.794 

 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 = 3.764 (BCF = 5805)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      788.5  hours   (32.86 days)
    Half-Life from Model Lake :       8746  hours   (364.4 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0281          2.07         1000       
   Water     3.8             1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 3.43e+003 hr




                    

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