ChemSpider 2D Image | 6-tert-Butyl-3-cyclohexyl-3,4-dihydro-2H-1,3-benzoxazine | C18H27NO

6-tert-Butyl-3-cyclohexyl-3,4-dihydro-2H-1,3-benzoxazine

  • Molecular FormulaC18H27NO
  • Average mass273.413 Da
  • Monoisotopic mass273.209259 Da
  • ChemSpider ID197566

More details:

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

2H-1,3-Benzoxazine, 3-cyclohexyl-6-(1,1-dimethylethyl)-3,4-dihydro- [ACD/Index Name]
2H-1,3-Benzoxazine, 6-tert-butyl-3-cyclohexyl-3,4-dihydro-
3-Cyclohexyl-6-(2-methyl-2-propanyl)-3,4-dihydro-2H-1,3-benzoxazin [German] [ACD/IUPAC Name]
3-Cyclohexyl-6-(2-methyl-2-propanyl)-3,4-dihydro-2H-1,3-benzoxazine [ACD/IUPAC Name]
3-Cyclohexyl-6-(2-méthyl-2-propanyl)-3,4-dihydro-2H-1,3-benzoxazine [French] [ACD/IUPAC Name]
6-tert-Butyl-3-cyclohexyl-3,4-dihydro-2H-1,3-benzoxazine
2H-1, 6-tert-butyl-3-cyclohexyl-3,4-dihydro-
5451-32-1 [RN]
6311-54-2 [RN]
6-tert-butyl-3-cyclohexyl-2,4-dihydro-1,3-benzoxazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-907/34111046 [DBID]
ChemDiv3_006422 [DBID]
NSC18322 [DBID]
NSC48488 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 360.9±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 106.5±27.2 °C
    Index of Refraction: 1.539
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 311.38
    ACD/KOC (pH 5.5): 1157.46
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2393.30
    ACD/KOC (pH 7.4): 8896.45
    Polar Surface Area: 12 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 265.2±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  1.469
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -3.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.0710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0699  (months      )
   Biowin4 (Primary Survey Model) :   3.0889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1777
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6080
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 9.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.000986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.0731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.9645 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9580
      Log Koc:  3.981 

 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 = 3.883 (BCF = 7643)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        180  hours   (7.499 days)
    Half-Life from Model Lake :       2102  hours   (87.59 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0173          1.32         1000       
   Water     3.2             1.44e+003    1000       
   Soil      38              2.88e+003    1000       
   Sediment  58.8            1.3e+004     0          
     Persistence Time: 3.65e+003 hr

    Click to predict properties on the Chemicalize site


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