ChemSpider 2D Image | (2-{2-[(2R)-4-Hexyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethoxy}phenyl)acetic acid | C24H29NO5

(2-{2-[(2R)-4-Hexyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethoxy}phenyl)acetic acid

  • Molecular FormulaC24H29NO5
  • Average mass411.491 Da
  • Monoisotopic mass411.204559 Da
  • ChemSpider ID8287819

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2-{2-[(2R)-4-Hexyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethoxy}phenyl)acetic acid [ACD/IUPAC Name]
(2-{2-[(2R)-4-Hexyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethoxy}phenyl)essigsäure [German] [ACD/IUPAC Name]
Acide (2-{2-[(2R)-4-hexyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]éthoxy}phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[2-[(2R)-4-hexyl-3,4-dihydro-3-oxo-2H-1,4-benzoxazin-2-yl]ethoxy]- [ACD/Index Name]
(R)-2-(2-(2-(4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)ethoxy)phenyl)acetic acid
{2-[2-((R)-4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
374571-18-3 [RN]
CHEMBL177454

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

RWJ-348260 [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: 627.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 333.1±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 113.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 163.38
ACD/KOC (pH 5.5): 543.34
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 9.40
Polar Surface Area: 76 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 351.9±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-013  (Modified Grain method)
    Subcooled liquid VP: 2.16E-010 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):  0.4155
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14701 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.799E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -12.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2614
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7074  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1998  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5550
   Biowin6 (MITI Non-Linear Model):   0.2779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2501
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 17.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  3.72E+004 
   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 =  75.5867 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4313
      Log Koc:  3.635 

 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: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.616E+011  hours   (1.09E+010 days)
    Half-Life from Model Lake : 2.854E+012  hours   (1.189E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.000218        3.4          1000       
   Water     10.1            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.79            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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