ChemSpider 2D Image | 4-BUTOXYACETANILIDE | C12H17NO2

4-BUTOXYACETANILIDE

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID81398

More details:

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

23563-26-0 [RN]
245-739-1 [EINECS]
4-BUTOXYACETANILIDE
Acetamide, N-(4-butoxyphenyl)- [ACD/Index Name]
MFCD00027197 [MDL number]
N-(4-Butoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Butoxyphenyl)acetamide [ACD/IUPAC Name]
N-(4-Butoxyphényl)acétamide [French] [ACD/IUPAC Name]
[23563-26-0] [RN]
146195-69-9 [RN]
More...

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

637688_ALDRICH [DBID]
ZINC01787818 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 182.0±23.2 °C
Index of Refraction: 1.536
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.26
ACD/KOC (pH 5.5): 541.41
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.26
ACD/KOC (pH 7.4): 541.44
Polar Surface Area: 38 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 196.0±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-006  (Modified Grain method)
    Subcooled liquid VP: 5.99E-005 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):  217.3
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.526E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -7.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0994
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9271  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1003  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5993
   Biowin6 (MITI Non-Linear Model):   0.6361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3344
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00799 Pa (5.99E-005 mm Hg)
  Log Koa (Koawin est  ): 10.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.00314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6959 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.2
      Log Koc:  2.231 

 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 = 1.344 (BCF = 22.05)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.87E+005  hours   (4.113E+004 days)
    Half-Life from Model Lake : 1.077E+007  hours   (4.486E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0153          10.8         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.161           3.24e+003    0          
     Persistence Time: 753 hr

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