ChemSpider 2D Image | 2-Chloro-12-[2-(1-piperidinyl)ethyl]-12H-dibenzo[d,g][1,3,6]dioxazocine | C20H23ClN2O2

2-Chloro-12-[2-(1-piperidinyl)ethyl]-12H-dibenzo[d,g][1,3,6]dioxazocine

  • Molecular FormulaC20H23ClN2O2
  • Average mass358.862 Da
  • Monoisotopic mass358.144806 Da
  • ChemSpider ID150709

More details:

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

12H-Dibenzo[d,g][1,3,6]dioxazocine, 2-chloro-12-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
2-Chlor-12-[2-(1-piperidinyl)ethyl]-12H-dibenzo[d,g][1,3,6]dioxazocin [German] [ACD/IUPAC Name]
2-Chloro-12-[2-(1-piperidinyl)ethyl]-12H-dibenzo[d,g][1,3,6]dioxazocine [ACD/IUPAC Name]
2-Chloro-12-[2-(1-pipéridinyl)éthyl]-12H-dibenzo[d,g][1,3,6]dioxazocine [French] [ACD/IUPAC Name]
2-Chloro-12-[2-(piperidin-1-yl)ethyl]-12H-dibenzo[d,g][1,3,6]dioxazocine
2-chloro-12-(2-piperidinoethyl)dibenzo(d,g)-1,3,6-dioxazocine
70133-84-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.2±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 7.41
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 43.68
ACD/KOC (pH 7.4): 193.62
Polar Surface Area: 25 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 297.8±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 5.51E-007 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):  9.651
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.632 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.284E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1607
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6565  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7207  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0587
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6779
 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):  7.35E-005 Pa (5.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  1.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.766 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.4611 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4428
      Log Koc:  3.646 

 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 = 2.692 (BCF = 491.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+007  hours   (4.319E+005 days)
    Half-Life from Model Lake : 1.131E+008  hours   (4.712E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000497        1.13         1000       
   Water     3.77            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.5             3.89e+004    0          
     Persistence Time: 8.18e+003 hr

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