ChemSpider 2D Image | a-Aminoacetophenone | C8H9NO

a-Aminoacetophenone

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID11458

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

210-358-1 [EINECS]
2-Amino-1-phenylethanon [German] [ACD/IUPAC Name]
2-Amino-1-phenylethanone [ACD/IUPAC Name]
2-Amino-1-phényléthanone [French] [ACD/IUPAC Name]
a-Aminoacetophenone
Ethanone, 2-amino-1-phenyl- [ACD/Index Name]
m-Aminoacetylbenzene
o-Aminoacetylbenzene
p-Aminoacetylbenzene
w-Aminoacetophenone
More...

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

A3647/0154789 [DBID]
AIDS018710 [DBID]
AIDS-018710 [DBID]
BRN 0507952 [DBID]
KBio2_002297 [DBID]
KBio2_004865 [DBID]
KBio2_007433 [DBID]
KBio3_002065 [DBID]
KBioGR_001773 [DBID]
KBioSS_002299 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 247.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 103.4±22.6 °C
Index of Refraction: 1.552
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.52
Polar Surface Area: 43 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 124.6±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0273  (Modified Grain method)
    Subcooled liquid VP: 0.0429 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):  1.341e+005
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8885e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -6.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9719
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9244  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5516
   Biowin6 (MITI Non-Linear Model):   0.5505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3885
 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):  5.72 Pa (0.0429 mm Hg)
  Log Koa (Koawin est  ): 7.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-007 
       Octanol/air (Koa) model:  2.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-005 
       Mackay model           :  4.2E-005 
       Octanol/air (Koa) model:  0.000218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2921 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.06
      Log Koc:  1.826 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.387E+004  hours   (1411 days)
    Half-Life from Model Lake : 3.696E+005  hours   (1.54E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.319           8.76         1000       
   Water     37.5            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0746          3.24e+003    0          
     Persistence Time: 505 hr




                    

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