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ChemSpider 2D Image | 1-[4-(Hydroxyamino)phenyl]-1-propanone | C9H11NO2

1-[4-(Hydroxyamino)phenyl]-1-propanone

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID58966

More details:

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

1-[4-(Hydroxyamino)phenyl]-1-propanon [German] [ACD/IUPAC Name]
1-[4-(Hydroxyamino)phenyl]-1-propanone [ACD/IUPAC Name]
1-[4-(Hydroxyamino)phényl]-1-propanone [French] [ACD/IUPAC Name]
1-[4-(Hydroxyamino)phenyl]propan-1-one
1-Propanone, 1-[4-(hydroxyamino)phenyl]- [ACD/Index Name]
1-Propanone, 1-(4-(hydroxyamino)phenyl)- (9CI)
4-hydroxyaminopropiophenone
55-34-5 [RN]
MFCD01695144
N-Hydroxy-p-aminopropiophenon
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2360943 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 324.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 149.8±28.4 °C
Index of Refraction: 1.604
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.37
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 55.16
Polar Surface Area: 49 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 137.9±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  6058
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.664E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -9.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6757
   Biowin2 (Non-Linear Model)     :   0.5523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4211
   Biowin6 (MITI Non-Linear Model):   0.3822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0089
 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):  0.0068 Pa (5.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000441 
       Octanol/air (Koa) model:  0.0103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  0.452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1175 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.68
      Log Koc:  1.669 

 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 = -0.612 (BCF = 0.2443)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.162E+007  hours   (3.401E+006 days)
    Half-Life from Model Lake : 8.904E+008  hours   (3.71E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000205        6.4          1000       
   Water     32.7            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 623 hr

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