ChemSpider 2D Image | 9Z11F654NR | C17H16ClN3O2

9Z11F654NR

  • Molecular FormulaC17H16ClN3O2
  • Average mass329.781 Da
  • Monoisotopic mass329.093109 Da
  • ChemSpider ID142472

More details:






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

2-Chlor-11-(1-piperazinyl)dibenzo[b,f][1,4]oxazepin-7-ol [ACD/IUPAC Name]
2-Chlor-11-(1-piperazinyl)dibenzo[b,f][1,4]oxazepin-7-ol [German] [ACD/IUPAC Name]
2-Chloro-11-(1-piperazinyl)dibenzo[b,f][1,4]oxazepin-7-ol [ACD/IUPAC Name]
2-Chloro-11-(1-pipérazinyl)dibenzo[b,f][1,4]oxazépin-7-ol [ACD/IUPAC Name]
2-Chloro-11-(1-pipérazinyl)dibenzo[b,f][1,4]oxazépin-7-ol [French] [ACD/IUPAC Name]
37081-76-8 [RN]
7-Hydroxyamoxapine
9Z11F654NR
Dibenz(b,f)(1,4)oxazepin-7-ol, 2-chloro-11-(1-piperazinyl)-
Dibenz[b,f][1,4]oxazepin-7-ol, 2-chloro-11-(1-piperazinyl)- [ACD/Index Name]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      2991 (estimated with error: 89) NIST Spectra mainlib_248544, replib_246955
    • Retention Index (Linear):

      2900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 37081768; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 536.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 278.1±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 87.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 35.78
Polar Surface Area: 57 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 225.5±7.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2.57E-008 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):  4282
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6649e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.942E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -13.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.6769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1470
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2705
 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):  3.43E-006 Pa (2.57E-008 mm Hg)
  Log Koa (Koawin est  ): 15.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 480.1789 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.038 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.257E+005
      Log Koc:  5.099 

 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 = 0.986 (BCF = 9.679)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+012  hours   (4.534E+010 days)
    Half-Life from Model Lake : 1.187E+013  hours   (4.947E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       4.06e-007       0.525        1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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