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ChemSpider 2D Image | {3-[(2-Furylmethyl)carbamoyl]phenyl}boronic acid | C12H12BNO4

{3-[(2-Furylmethyl)carbamoyl]phenyl}boronic acid

  • Molecular FormulaC12H12BNO4
  • Average mass245.039 Da
  • Monoisotopic mass245.085938 Da
  • ChemSpider ID2808995

More details:

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

(3-((Furan-2-ylmethyl)carbamoyl)phenyl)boronic acid
{3-[(2-Furylmethyl)carbamoyl]phenyl}boronic acid [ACD/IUPAC Name]
{3-[(2-Furylmethyl)carbamoyl]phenyl}borsäure [German] [ACD/IUPAC Name]
850567-27-0 [RN]
Acide {3-[(2-furylméthyl)carbamoyl]phényl}boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3-[[(2-furanylmethyl)amino]carbonyl]phenyl]- [ACD/Index Name]
(3-((Furan-2-ylmethyl)carbamoyl)-phenyl)boronic acid
(3-{[(FURAN-2-YL)METHYL]CARBAMOYL}PHENYL)BORONIC ACID
[3-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid
[850567-27-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.76
ACD/KOC (pH 5.5): 177.50
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 6.96
ACD/KOC (pH 7.4): 126.56
Polar Surface Area: 83 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 186.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-013  (Modified Grain method)
    Subcooled liquid VP: 7.59E-011 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):  511.8
       log Kow used: 1.98 (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]:  5.040E-016 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)         :   0.8410
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1116
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4071
 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):  1.01E-008 Pa (7.59E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  296 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0232 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8062
      Log Koc:  3.906 

 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 = 0.826 (BCF = 6.695)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.819E+012  hours   (7.577E+010 days)
    Half-Life from Model Lake : 1.984E+013  hours   (8.266E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       7.91e-005       2.29         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

Click to predict properties on the Chemicalize site


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