ChemSpider 2D Image | (2S)-6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one | C25H27F2N5O3

(2S)-6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC25H27F2N5O3
  • Average mass483.510 Da
  • Monoisotopic mass483.208191 Da
  • ChemSpider ID10131670

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
(2S)-6-(2,4-Diamino-6-éthyl-5-pyrimidinyl)-2-(3,5-difluorophényl)-4-(3-méthoxypropyl)-2-méthyl-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
(2S)-6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorphenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
2H-1,4-Benzoxazin-3(4H)-one, 6-(2,4-diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-, (2S)- [ACD/Index Name]
UA4

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

Density: 1.3±0.1 g/cm3
Boiling Point: 753.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 409.6±35.7 °C
Index of Refraction: 1.600
Molar Refractivity: 127.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 3.97
ACD/KOC (pH 5.5): 28.81
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 126.91
ACD/KOC (pH 7.4): 920.47
Polar Surface Area: 117 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 372.0±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-015  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  3.159
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17706 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.115E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -16.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7047
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0111  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4729
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5560
 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):  2.72E-010 Pa (2.04E-012 mm Hg)
  Log Koa (Koawin est  ): 19.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+004 
       Octanol/air (Koa) model:  3.18E+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 = 218.2001 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  8.005E+004
      Log Koc:  4.903 

 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 = 1.519 (BCF = 33.02)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.003E+014  hours   (3.751E+013 days)
    Half-Life from Model Lake : 9.821E+015  hours   (4.092E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       2.9e-006        1.18         1000       
   Water     7.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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