ChemSpider 2D Image | trans-Propenylboronic acid | C3H7BO2

trans-Propenylboronic acid

  • Molecular FormulaC3H7BO2
  • Average mass85.897 Da
  • Monoisotopic mass86.053909 Da
  • ChemSpider ID4826503

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-Propen-1-ylboronic acid [ACD/IUPAC Name]
(1E)-1-Propen-1-ylborsäure [German] [ACD/IUPAC Name]
(E)-1-Propen-1-ylboronic acid
(E)-Prop-1-en-1-ylboronic acid
(E)-Prop-1-enylboronic acid
7547-97-9 [RN]
Acide (1E)-1-propén-1-ylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-[(1E)-1-propen-1-yl]- [ACD/Index Name]
MFCD02179501 [MDL number]
TRANS-1-PROPEN-1-YLBORONIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

576638_ALDRICH [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: 175.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.0±6.0 kJ/mol
Flash Point: 60.0±22.6 °C
Index of Refraction: 1.422
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 62.95
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.70
Polar Surface Area: 40 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 88.6±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    Subcooled liquid VP: 0.0023 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):  1.103e+004
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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]:  1.517E-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)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.8568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4694
   Biowin6 (MITI Non-Linear Model):   0.5305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  0.307 Pa (0.0023 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000353 
       Mackay model           :  0.000782 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8160 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.4160 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.259 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.993 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 0.257 (BCF = 1.809)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.578E+004  hours   (1491 days)
    Half-Life from Model Lake : 3.904E+005  hours   (1.627E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.201           4.13         1000       
   Water     35.8            360          1000       
   Soil      64              720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 495 hr

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