ChemSpider 2D Image | (R)-(+)-2-methyl-CBS-oxazaborolidine | C18H20BNO

(R)-(+)-2-methyl-CBS-oxazaborolidine

  • Molecular FormulaC18H20BNO
  • Average mass277.168 Da
  • Monoisotopic mass277.163788 Da
  • ChemSpider ID8014210
  • defined stereocentres - 1 of 1 defined stereocentres


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(R)-(+)-2-methyl-CBS-oxazaborolidine
(3aR)-1-Methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborol [German] [ACD/IUPAC Name]
(3aR)-1-Methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole [ACD/IUPAC Name]
(3aR)-1-Méthyl-3,3-diphényltétrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole [French] [ACD/IUPAC Name]
(R)-1-Methyl,3,3-diphenyl-tetrahydro-pyrrolo(1,2-c)(1,3,2)oxazaborole
(R)-2-Methyl-CBS-oxazaborolidine [Wiki]
(R)-Methyl oxazaborolidine
(R)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole
1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole, tetrahydro-1-methyl-3,3-diphenyl-, (3aR)- [ACD/Index Name]
MFCD00078440 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

43127_FLUKA [DBID]
457698_ALDRICH [DBID]
649317_ALDRICH [DBID]
674656_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 182.1±30.7 °C
Index of Refraction: 1.599
Molar Refractivity: 84.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 12 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 246.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-006  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  24.41
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.067E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6878
   Biowin2 (Non-Linear Model)     :   0.7207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1094
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4162
 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):  0.00697 Pa (5.23E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00043 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2560 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.295E+005
      Log Koc:  5.863 

 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 = 1.855 (BCF = 71.55)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.379E+004  hours   (574.8 days)
    Half-Life from Model Lake : 1.506E+005  hours   (6276 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.155           5.21         1000       
   Water     16.5            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.785           8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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