ChemSpider 2D Image | 1-(4-Aminophenyl)-1-octanone | C14H21NO

1-(4-Aminophenyl)-1-octanone

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID40908

More details:

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

1-(4-Aminophenyl)-1-octanon [German] [ACD/IUPAC Name]
1-(4-Aminophenyl)-1-octanone [ACD/IUPAC Name]
1-(4-Aminophényl)-1-octanone [French] [ACD/IUPAC Name]
1-(4-Aminophenyl)octan-1-one
1-Octanone, 1-(4-aminophenyl)- [ACD/Index Name]
[63884-78-6] [RN]
4-14-00-00190 [Beilstein]
4'-Aminooctanophenone
4-AMINOOCTANOPHENONE
4-Aminooctoylphenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3050238 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 371.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.4±20.4 °C
Index of Refraction: 1.527
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 549.64
ACD/KOC (pH 5.5): 3183.24
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 549.99
ACD/KOC (pH 7.4): 3185.27
Polar Surface Area: 43 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 222.3±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  23.87
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-008  atm-m3/mole
   Group Method:   3.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -6.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5246
   Biowin2 (Non-Linear Model)     :   0.3493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8554  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3495
   Biowin6 (MITI Non-Linear Model):   0.2456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4567
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 9.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0268 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  515.6
      Log Koc:  2.712 

 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 = 1.311 (BCF = 20.49)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.45E+004  hours   (1021 days)
    Half-Life from Model Lake : 2.673E+005  hours   (1.114E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.168           2.35         1000       
   Water     22              360          1000       
   Soil      76.4            720          1000       
   Sediment  1.48            3.24e+003    0          
     Persistence Time: 528 hr

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