ChemSpider 2D Image | (2,8-Diisopropyl-3-thioxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid | C16H21NO3S

(2,8-Diisopropyl-3-thioxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid

  • Molecular FormulaC16H21NO3S
  • Average mass307.408 Da
  • Monoisotopic mass307.124207 Da
  • ChemSpider ID170912

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

(2,8-Diisopropyl-3-thioxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid [ACD/IUPAC Name]
(2,8-Diisopropyl-3-thioxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)essigsäure [German] [ACD/IUPAC Name]
[2,8-di(propan-2-yl)-3-thioxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]acetic acid
112808-22-7 [RN]
2-(2,8-diisopropyl-3-thioxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
2,3-Dihydro-2,8-bis(1-methylethyl)-3-thioxo-4H-1,4-benzoxazine-4-acetic acid
4H-1,4-Benzoxazine-4-acetic acid, 2,3-dihydro-2,8-bis(1-methylethyl)-3-thioxo- [ACD/Index Name]
Acide (2,8-diisopropyl-3-thioxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acétique [French] [ACD/IUPAC Name]
(2,8-Diisopropyl-3-thioxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid
138333-32-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AD 5467 [DBID]
AD-5467 [DBID]
Maybridge4_002198 [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: 456.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 229.9±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 85.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.17
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 56.2±5.0 dyne/cm
    Molar Volume: 248.5±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  28.6
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2295 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.007E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -7.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0706
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6973  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.1086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1534
 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):  2.95E-005 Pa (2.21E-007 mm Hg)
  Log Koa (Koawin est  ): 10.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.0192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.9336 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.28
      Log Koc:  1.451 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+006  hours   (4.428E+004 days)
    Half-Life from Model Lake : 1.159E+007  hours   (4.83E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0228          1.12         1000       
   Water     14.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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