ChemSpider 2D Image | Bufexamac | C12H17NO3

Bufexamac

  • Molecular FormulaC12H17NO3
  • Average mass223.268 Da
  • Monoisotopic mass223.120850 Da
  • ChemSpider ID2372

More details:



Featured data source



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

2-(4-Butoxyphenyl)-N-hydroxyacetamid [German] [ACD/IUPAC Name]
2-(4-Butoxyphenyl)-N-hydroxyacetamide [ACD/IUPAC Name]
2-(4-Butoxyphényl)-N-hydroxyacétamide [French] [ACD/IUPAC Name]
219-451-1 [EINECS]
2438-72-4 [RN]
2557
4T3C38J78L
Benzeneacetamide, 4-butoxy-N-hydroxy- [ACD/Index Name]
Bufexamac [Wiki]
[2438-72-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B0760_SIGMA [DBID]
BRN 2646848 [DBID]
CP 1044 [DBID]
D01271 [DBID]
DivK1c_000108 [DBID]
KBio1_000108 [DBID]
KBio2_002234 [DBID]
KBio2_004802 [DBID]
KBio2_007370 [DBID]
KBio3_001976 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.530
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.29
ACD/KOC (pH 5.5): 233.54
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.09
ACD/KOC (pH 7.4): 230.27
Polar Surface Area: 59 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 199.2±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) =  1.98
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-009  (Modified Grain method)
    MP  (exp database):  154 deg C
    Subcooled liquid VP: 6.09E-008 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):  553.5
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1385.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9363
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8711  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3690
   Biowin6 (MITI Non-Linear Model):   0.2822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1913
 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):  8.12E-006 Pa (6.09E-008 mm Hg)
  Log Koa (Koawin est  ): 13.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  2.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7440 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1968
      Log Koc:  3.294 

 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 = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (expkow database)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.499E+009  hours   (1.458E+008 days)
    Half-Life from Model Lake : 3.817E+010  hours   (1.591E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       7.03e-005       5.74         1000       
   Water     21.9            360          1000       
   Soil      78              720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 718 hr




                    

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