ChemSpider 2D Image | 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(1-hydroxy-1-phenyl-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-1-propanone | C27H27NO4

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(1-hydroxy-1-phenyl-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-1-propanone

  • Molecular FormulaC27H27NO4
  • Average mass429.508 Da
  • Monoisotopic mass429.194000 Da
  • ChemSpider ID2396781

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

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(1-hydroxy-1-phenyl-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-1-propanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(1-hydroxy-1-phenyl-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-1-propanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(1-hydroxy-1-phényl-1,2,4,5-tétrahydro-3H-3-benzazépin-3-yl)-1-propanone [French] [ACD/IUPAC Name]
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-hydroxy-1-phenyl-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)propan-1-one
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(1-hydroxy-1-phenyl-1,2,4,5-tetrahydro-benzo[d]azepin-3-yl)-propan-1-one
1-Propanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,2,4,5-tetrahydro-1-hydroxy-1-phenyl-3H-3-benzazepin-3-yl)- [ACD/Index Name]
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl)propan-1-one
425653-34-5 [RN]
AC1MJX1X
AGN-PC-0K15NW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02975076 [DBID]
ChemDiv3_006306 [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: 644.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 343.7±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 122.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 16.81
    ACD/KOC (pH 5.5): 81.67
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 570.32
    ACD/KOC (pH 7.4): 2771.28
    Polar Surface Area: 59 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 347.1±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-014  (Modified Grain method)
    Subcooled liquid VP: 2.79E-012 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):  283.5
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -15.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3513
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6904  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6813  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2476
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8905
 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):  3.72E-010 Pa (2.79E-012 mm Hg)
  Log Koa (Koawin est  ): 17.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+003 
       Octanol/air (Koa) model:  1.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 427.7023 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.006 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1122
      Log Koc:  3.050 

 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 = 0.975 (BCF = 9.437)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+014  hours   (6.288E+012 days)
    Half-Life from Model Lake : 1.646E+015  hours   (6.86E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       1.58e-005       0.539        1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.097           3.89e+004    0          
     Persistence Time: 3.54e+003 hr

    Click to predict properties on the Chemicalize site


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