ChemSpider 2D Image | 2-(Cyclopropylamino)-1-phenylethanone | C11H13NO

2-(Cyclopropylamino)-1-phenylethanone

  • Molecular FormulaC11H13NO
  • Average mass175.227 Da
  • Monoisotopic mass175.099716 Da
  • ChemSpider ID167450

More details:

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

2-(Cyclopropylamino)-1-phenylethanon [German] [ACD/IUPAC Name]
2-(Cyclopropylamino)-1-phenylethanone [ACD/IUPAC Name]
2-(Cyclopropylamino)-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(cyclopropylamino)-1-phenyl- [ACD/Index Name]
18381-60-7 [RN]
2-(cyclopropylamino)-1-phenylethan-1-one
21316-33-6 [RN]
MFCD16476909

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

Lilly 54761 [DBID]
LY 54761 [DBID]
LY-54761 [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: 300.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 127.3±23.3 °C
    Index of Refraction: 1.563
    Molar Refractivity: 51.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 2.31
    ACD/KOC (pH 5.5): 45.64
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.16
    ACD/KOC (pH 7.4): 141.30
    Polar Surface Area: 29 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 42.5±5.0 dyne/cm
    Molar Volume: 159.0±5.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00205  (Modified Grain method)
    Subcooled liquid VP: 0.00532 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):  7423
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.368E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9529
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4843
   Biowin6 (MITI Non-Linear Model):   0.3520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1879
 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):  0.709 Pa (0.00532 mm Hg)
  Log Koa (Koawin est  ): 8.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-006 
       Octanol/air (Koa) model:  2.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000153 
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.00237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8945 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.77
      Log Koc:  1.811 

 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 = 0.174 (BCF = 1.494)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.253E+004  hours   (938.8 days)
    Half-Life from Model Lake : 2.459E+005  hours   (1.025E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.237           3.57         1000       
   Water     26.1            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 512 hr

    Click to predict properties on the Chemicalize site


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