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Search term: 1073353-61-3 (Found by approved synonym)
ChemSpider 2D Image | 1-Pyrrolidinyl[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone | C17H24BNO3

1-Pyrrolidinyl[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

  • Molecular FormulaC17H24BNO3
  • Average mass301.188 Da
  • Monoisotopic mass301.184937 Da
  • ChemSpider ID17345766

More details:

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

1073353-61-3 [RN]
1-Pyrrolidinyl[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanon [German] [ACD/IUPAC Name]
1-Pyrrolidinyl[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone [ACD/IUPAC Name]
1-Pyrrolidinyl[3-(4,4,5,5-tétraméthyl-1,3,2-dioxaborolan-2-yl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, 1-pyrrolidinyl[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]- [ACD/Index Name]
MFCD09027086 [MDL number]
Pyrrolidin-1-yl(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone
(Pyrrolidin-1-yl)[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
[1073353-61-3] [RN]
[3-(Pyrrolidine-1-carbonyl)phenyl]boronic acid pinacol ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

680222_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.2±24.0 °C
Index of Refraction: 1.537
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 4
#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: 39 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 270.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  344.3
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1821.6 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]:  8.069E-010 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)         :   0.4464
   Biowin2 (Non-Linear Model)     :   0.1168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0551  (months      )
   Biowin4 (Primary Survey Model) :   3.3117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1914
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5803
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5192 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.487E+004
      Log Koc:  4.652 

 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 = 0.693 (BCF = 4.934)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.259E+006  hours   (5.247E+004 days)
    Half-Life from Model Lake : 1.374E+007  hours   (5.724E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00678         9.68         1000       
   Water     27.6            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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