ChemSpider 2D Image | {3-[(Butylcarbamoyl)(methyl)amino]phenyl}boronic acid | C12H19BN2O3

{3-[(Butylcarbamoyl)(methyl)amino]phenyl}boronic acid

  • Molecular FormulaC12H19BN2O3
  • Average mass250.102 Da
  • Monoisotopic mass250.148880 Da
  • ChemSpider ID9847966

More details:

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

{3-[(Butylcarbamoyl)(methyl)amino]phenyl}boronic acid [ACD/IUPAC Name]
{3-[(Butylcarbamoyl)(methyl)amino]phenyl}borsäure [German] [ACD/IUPAC Name]
Acide {3-[(butylcarbamoyl)(méthyl)amino]phényl}boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3-[[(butylamino)carbonyl]methylamino]phenyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.547
Molar Refractivity: 68.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.17
ACD/KOC (pH 5.5): 207.99
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 9.63
ACD/KOC (pH 7.4): 164.49
Polar Surface Area: 73 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 216.5±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-012  (Modified Grain method)
    Subcooled liquid VP: 2.95E-010 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):  329.5
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6648e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-015 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)         :   0.7369
   Biowin2 (Non-Linear Model)     :   0.7860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9448  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1500
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0555
 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):  3.93E-008 Pa (2.95E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.3 
       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 =  21.6934 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1683
      Log Koc:  3.226 

 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 = 0.973 (BCF = 9.397)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.353E+011  hours   (9.804E+009 days)
    Half-Life from Model Lake : 2.567E+012  hours   (1.07E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000297        11.8         1000       
   Water     21.1            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.091           3.24e+003    0          
     Persistence Time: 727 hr

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