ChemSpider 2D Image | (4aR,10bR)-4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-chromeno[4,3-b][1,4]oxazin-9-ol | C14H19NO3

(4aR,10bR)-4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-chromeno[4,3-b][1,4]oxazin-9-ol

  • Molecular FormulaC14H19NO3
  • Average mass249.306 Da
  • Monoisotopic mass249.136490 Da
  • ChemSpider ID4470845
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4aR,10bR)-4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-chromeno[4,3-b][1,4]oxazin-9-ol [ACD/IUPAC Name]
(4aR,10bR)-4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-chromeno[4,3-b][1,4]oxazin-9-ol [German] [ACD/IUPAC Name]
(4aR,10bR)-4-Propyl-3,4,4a,10b-tétrahydro-2H,5H-chroméno[4,3-b][1,4]oxazin-9-ol [French] [ACD/IUPAC Name]
(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-[1]benzopyrano[4,3-b][1,4]oxazin-9-ol
2H,5H-(1)Benzopyrano(4,3-b)-1,4-oxazin-9-ol, 3,4,4a,10b-tetrahydro-4-propyl-, (4aR,10bR)-rel-
2H,5H-(1)Benzopyrano(4,3-b)-1,4-oxazin-9-ol, 3,4,4a,10b-tetrahydro-4-propyl-, trans-(±)-
2H,5H-[1]Benzopyrano[4,3-b]-1,4-oxazin-9-ol, 3,4,4a,10b-tetrahydro-4-propyl-, (4aR,10bR)- [ACD/Index Name]
trans-(±)-3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-(1)benzopyrano(4,3-b)-1,4-oxazin-9-ol
(-)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4,9-dioxa-1-aza-phenanthren-6-ol
(+)-(4AR,10BR)-3,4,4α,10β-TETRAHYDRO-4-PROPYL-2H,5H-[1]BENZOPYRANO[4,3-B]-1,4-OXAZIN-9-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Lopac-P-183 [DBID]
Lopac-P-216 [DBID]
NCGC00015788-01 [DBID]
NCGC00015788-02 [DBID]
NCGC00025072-01 [DBID]
PD 128907 [DBID]
Tocris-1243 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 389.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 189.0±27.9 °C
Index of Refraction: 1.552
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.35
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 16.61
ACD/KOC (pH 7.4): 242.07
Polar Surface Area: 42 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 213.9±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) =  1.94
    Log Kow (Exper. database match) =  1.97
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 1.6E-005 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):  1.92e+004
       log Kow used: 1.97 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46595 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (exp database)
  Log Kaw used:  -11.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3240
   Biowin2 (Non-Linear Model)     :   0.0462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3323
   Biowin6 (MITI Non-Linear Model):   0.1511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8387
 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):  0.00213 Pa (1.6E-005 mm Hg)
  Log Koa (Koawin est  ): 13.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00141 
       Octanol/air (Koa) model:  5.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0483 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.1784 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.195 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1043
      Log Koc:  3.018 

 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 = 0.817 (BCF = 6.56)
       log Kow used: 1.97 (expkow database)

 Volatilization from Water:
    Henry LC:  9.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.57E+009  hours   (3.987E+008 days)
    Half-Life from Model Lake : 1.044E+011  hours   (4.35E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       9.92e-007       0.906        1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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