ChemSpider 2D Image | Natol | C10H13NO

Natol

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID6744

More details:

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

201-980-4 [EINECS]
2-Phenylbutanamid [German] [ACD/IUPAC Name]
2-Phenylbutanamide [ACD/IUPAC Name]
2-Phénylbutanamide [French] [ACD/IUPAC Name]
2-phenylbutanamide|2-PHENYLBUTYRAMIDE
2-Phenylbutyramide
2-PHENYLBUTYRAMIDE, (+)-
90-26-6 [RN]
a-Ethyl-a-phenylacetamide
a-Ethylbenzeneacetamide
More...

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

MFCD00025511 [DBID]
225JAX339E [DBID]
AI3-01390 [DBID]
BRN 3197469 [DBID]
DivK1c_006980 [DBID]
KBio1_001924 [DBID]
KBio2_002101 [DBID]
KBio2_004669 [DBID]
KBio2_007237 [DBID]
KBio3_001503 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A18501
      36/37/38 Alfa Aesar A18501
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18501
      H315-H319-H335 Alfa Aesar A18501
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18501
      Warning Alfa Aesar A18501
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18501
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 316.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.4±22.1 °C
Index of Refraction: 1.533
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.32
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.67
ACD/KOC (pH 7.4): 135.32
Polar Surface Area: 43 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 156.8±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    MP  (exp database):  86 deg C
    Subcooled liquid VP: 0.000527 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):  3789
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3792.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.765E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -7.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0628
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4344
   Biowin6 (MITI Non-Linear Model):   0.5029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1257
 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):  0.0703 Pa (0.000527 mm Hg)
  Log Koa (Koawin est  ): 8.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  0.000106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.00844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2255 E-12 cm3/molecule-sec
      Half-Life =     0.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  743.7
      Log Koc:  2.871 

 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 = 0.420 (BCF = 2.63)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.704E+005  hours   (1.96E+004 days)
    Half-Life from Model Lake : 5.132E+006  hours   (2.138E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0183          21           1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


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