ChemSpider 2D Image | 6-[5-(2-Nitrophenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine | C23H19N5O4S

6-[5-(2-Nitrophenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

  • Molecular FormulaC23H19N5O4S
  • Average mass461.493 Da
  • Monoisotopic mass461.115784 Da
  • ChemSpider ID4922721

More details:

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

1,2,4-Triazino[5,6-d][3,1]benzoxazepine, 6,7-dihydro-6-[5-(2-nitrophenyl)-2-furanyl]-3-(propylthio)- [ACD/Index Name]
6-[5-(2-Nitrophenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin [German] [ACD/IUPAC Name]
6-[5-(2-Nitrophenyl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine [ACD/IUPAC Name]
6-[5-(2-Nitrophényl)-2-furyl]-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépine [French] [ACD/IUPAC Name]
(6R)-6-[5-(2-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
354544-02-8 [RN]
6-(5-{2-nitrophenyl}-2-furyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
6-[5-(2-nitrophenyl)-2-furyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl propyl sulfide
6-[5-(2-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
AC1O4U8V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37156041 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 726.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±3.0 kJ/mol
    Flash Point: 393.0±35.7 °C
    Index of Refraction: 1.710
    Molar Refractivity: 122.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1239.68
    ACD/KOC (pH 5.5): 5698.78
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1239.78
    ACD/KOC (pH 7.4): 5699.20
    Polar Surface Area: 144 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 82.8±5.0 dyne/cm
    Molar Volume: 313.8±5.0 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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-014  (Modified Grain method)
    Subcooled liquid VP: 9.98E-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):  0.0007523
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.421E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -12.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6001
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5657  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8788
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8619
 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):  1.33E-009 Pa (9.98E-012 mm Hg)
  Log Koa (Koawin est  ): 19.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  3.52E+006 
   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 = 276.4230 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.860 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.448E+005
      Log Koc:  5.161 

 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 = 4.171 (BCF = 1.482e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.446E+011  hours   (1.436E+010 days)
    Half-Life from Model Lake : 3.759E+012  hours   (1.566E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.000522        0.685        1000       
   Water     0.946           4.32e+003    1000       
   Soil      54.7            8.64e+003    1000       
   Sediment  44.3            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

    Click to predict properties on the Chemicalize site


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