ChemSpider 2D Image | 2-Methyl-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclododeca[4,5]thieno[2,3-d][1,3]oxazin-4-one | C17H23NO2S

2-Methyl-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclododeca[4,5]thieno[2,3-d][1,3]oxazin-4-one

  • Molecular FormulaC17H23NO2S
  • Average mass305.435 Da
  • Monoisotopic mass305.144958 Da
  • ChemSpider ID723011

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

2-Methyl-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclododeca[4,5]thieno[2,3-d][1,3]oxazin-4-on [German] [ACD/IUPAC Name]
2-Methyl-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclododeca[4,5]thieno[2,3-d][1,3]oxazin-4-one [ACD/IUPAC Name]
2-Méthyl-5,6,7,8,9,10,11,12,13,14-décahydro-4H-cyclododéca[4,5]thiéno[2,3-d][1,3]oxazin-4-one [French] [ACD/IUPAC Name]
4H-Cyclododeca[4,5]thieno[2,3-d][1,3]oxazin-4-one, 5,6,7,8,9,10,11,12,13,14-decahydro-2-methyl- [ACD/Index Name]
2-methyl-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[2,3]thieno[2,4-d][1,3]oxazin-4-one
720668-82-6 [RN]
AC1LGVRM
AGN-PC-0JWNG8
HDZHADJLGARGBJ-UHFFFAOYSA-N
MCULE-3402080471
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/13422046 [DBID]
ZINC00348575 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 483.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.1±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 86.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.79
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4240.04
    ACD/KOC (pH 5.5): 13741.63
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4240.96
    ACD/KOC (pH 7.4): 13744.58
    Polar Surface Area: 67 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 242.9±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  0.205
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9286 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -3.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8857
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1940
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2753
 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):  6.29E-005 Pa (4.72E-007 mm Hg)
  Log Koa (Koawin est  ): 8.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  0.000223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.633 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  0.0176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3252 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.845E+004
      Log Koc:  4.767 

 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 = 3.579 (BCF = 3792)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      106.7  hours   (4.447 days)
    Half-Life from Model Lake :       1311  hours   (54.62 days)

 Removal In Wastewater Treatment:
    Total removal:              89.00  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.22  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.146           8.46         1000       
   Water     6.28            900          1000       
   Soil      48.7            1.8e+003     1000       
   Sediment  44.9            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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