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ChemSpider 2D Image | Acebutolol Impurity C | C12H15NO3

Acebutolol Impurity C

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID643457

More details:






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

254-831-0 [EINECS]
2-Acetyl 4-butyramidophenol
2-ACETYL-4-BUTYRAMIDOPHENOL
40188-45-2 [RN]
Acebutolol Impurity C
Acebutolol Related Compound A
Butanamide, N-(3-acetyl-4-hydroxyphenyl)- [ACD/Index Name]
MFCD00798556 [MDL number]
N-(3-Acetyl-4-hydroxyphenyl)butanamid [German] [ACD/IUPAC Name]
N-(3-Acetyl-4-hydroxyphenyl)butanamide [ACD/IUPAC Name]
More...

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

14QJB65R4V [DBID]
636878_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:14QJB65R4V [DBID]
UNII-14QJB65R4V [DBID]
ZINC00157213 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 428.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 212.6±25.9 °C
Index of Refraction: 1.580
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.74
ACD/KOC (pH 5.5): 345.96
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.71
ACD/KOC (pH 7.4): 345.49
Polar Surface Area: 66 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 185.5±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-008  (Modified Grain method)
    Subcooled liquid VP: 9.63E-007 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):  1178
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.464E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -9.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9750
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4868
   Biowin6 (MITI Non-Linear Model):   0.4023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4364
 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):  0.000128 Pa (9.63E-007 mm Hg)
  Log Koa (Koawin est  ): 11.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8063 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.69
      Log Koc:  1.797 

 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 = -0.225 (BCF = 0.5962)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.363E+008  hours   (1.401E+007 days)
    Half-Life from Model Lake : 3.668E+009  hours   (1.528E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       5.76e-005       12.3         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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