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Search term: MF = 'C_{27}H_{26}N_{4}O_{3}S'
ChemSpider 2D Image | 6-[4-(Benzyloxy)-3-ethoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine | C27H26N4O3S

6-[4-(Benzyloxy)-3-ethoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

  • Molecular FormulaC27H26N4O3S
  • Average mass486.585 Da
  • Monoisotopic mass486.172546 Da
  • ChemSpider ID2169604

More details:

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

1,2,4-Triazino[5,6-d][3,1]benzoxazepine, 6-[3-ethoxy-4-(phenylmethoxy)phenyl]-3-(ethylthio)-6,7-dihydro- [ACD/Index Name]
6-[4-(Benzyloxy)-3-ethoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin [German] [ACD/IUPAC Name]
6-[4-(Benzyloxy)-3-ethoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine [ACD/IUPAC Name]
6-[4-(Benzyloxy)-3-éthoxyphényl]-3-(éthylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépine [French] [ACD/IUPAC Name]
6-(4-Benzyloxy-3-ethoxy-phenyl)-3-ethylsulfanyl-6,7-dihydro-5-oxa-1,2,4,7-tetraaza-dibenzo[a,c]cycloheptene
6-[4-(benzyloxy)-3-ethoxyphenyl]-3-(ethylthio)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 721.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.1±35.7 °C
Index of Refraction: 1.675
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7681.02
ACD/KOC (pH 5.5): 21025.80
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7682.30
ACD/KOC (pH 7.4): 21029.31
Polar Surface Area: 104 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 364.1±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-011 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):  0.0005806
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00063701 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 :   3.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.305E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -12.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0849
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4143
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3513
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 19.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  9.46E+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 = 271.6403 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.350 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
   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    :  1.25E+005
      Log Koc:  5.097 

 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 = 4.480 (BCF = 3.018e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.787E+011  hours   (1.578E+010 days)
    Half-Life from Model Lake : 4.132E+012  hours   (1.722E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.000415        0.694        1000       
   Water     0.747           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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