ChemSpider 2D Image | 1-[1-(3,4-Dichlorophenyl)pentyl]-1,4-diazepane | C16H24Cl2N2

1-[1-(3,4-Dichlorophenyl)pentyl]-1,4-diazepane

  • Molecular FormulaC16H24Cl2N2
  • Average mass315.281 Da
  • Monoisotopic mass314.131653 Da
  • ChemSpider ID2972186

More details:

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

1-[1-(3,4-Dichlorophenyl)pentyl]-1,4-diazepane [ACD/IUPAC Name]
1-[1-(3,4-Dichlorophényl)pentyl]-1,4-diazépane [French] [ACD/IUPAC Name]
1-[1-(3,4-Dichlorphenyl)pentyl]-1,4-diazepan [German] [ACD/IUPAC Name]
1H-1,4-Diazepine, 1-[1-(3,4-dichlorophenyl)pentyl]hexahydro- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 394.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.6±27.9 °C
Index of Refraction: 1.537
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 4.39
ACD/KOC (pH 7.4): 20.24
Polar Surface Area: 15 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 280.3±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  8.239
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.388E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -7.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2896
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1572  (months      )
   Biowin4 (Primary Survey Model) :   3.0865  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0029
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0386
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 12.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4331 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.481E+005
      Log Koc:  5.170 

 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 = 2.989 (BCF = 975.1)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+006  hours   (4.911E+004 days)
    Half-Life from Model Lake : 1.286E+007  hours   (5.358E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.00342         1.28         1000       
   Water     7.29            1.44e+003    1000       
   Soil      78.7            2.88e+003    1000       
   Sediment  14              1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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