Found 26 results

Search term: MF = 'C_{11}H_{15}BBrNO_{2}'
ChemSpider 2D Image | 2-(4-Bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane | C11H15BBrNO2

2-(4-Bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane

  • Molecular FormulaC11H15BBrNO2
  • Average mass283.957 Da
  • Monoisotopic mass283.037903 Da
  • ChemSpider ID8146685

More details:

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

133468-58-3 [RN]
2-(4-Bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane [ACD/IUPAC Name]
2-(4-Bromophényl)-6-méthyl-1,3,6,2-dioxazaborocane [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-6-methyl-1,3,6,2-dioxazaborocan [German] [ACD/IUPAC Name]
4H-1,3,6,2-Dioxazaborocine, 2-(4-bromophenyl)tetrahydro-6-methyl- [ACD/Index Name]
(2S,4S)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate
115247-41-1 [RN]
2-(4-bromophenyl)-6-methyl-1,3,6,2-dioxazaboraperhydroocine
4 - Bromophenylboronic acid N - methyl diethanolamine cyclic ester
4-Bromobenzeneboronic acid N-methyldiethanolamine cyclic ester
More...

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 364.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.4±26.5 °C
Index of Refraction: 1.553
Molar Refractivity: 66.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#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: 22 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 207.6±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000482 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):  1.968e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8184e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-009 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)         :   0.2968
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1809  (months      )
   Biowin4 (Primary Survey Model) :   2.9965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0615
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1801
 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):  0.0643 Pa (0.000482 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00372 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3112 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.365E+004
      Log Koc:  4.374 

 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 = 0.108 (BCF = 1.282)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.511E+005  hours   (2.296E+004 days)
    Half-Life from Model Lake : 6.012E+006  hours   (2.505E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0161          1.79         1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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