ChemSpider 2D Image | 1-Cyclopropyl-3-(dimethylamino)-2-propen-1-one | C8H13NO

1-Cyclopropyl-3-(dimethylamino)-2-propen-1-one

  • Molecular FormulaC8H13NO
  • Average mass139.195 Da
  • Monoisotopic mass139.099716 Da
  • ChemSpider ID5380670

More details:

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

1-Cyclopropyl-3-(dimethylamino)-2-propen-1-on [German] [ACD/IUPAC Name]
1-Cyclopropyl-3-(dimethylamino)-2-propen-1-one [ACD/IUPAC Name]
1-Cyclopropyl-3-(diméthylamino)-2-propén-1-one [French] [ACD/IUPAC Name]
21666-68-2 [RN]
2-Propen-1-one, 1-cyclopropyl-3-(dimethylamino)- [ACD/Index Name]
1-cyclopropyl-3-(dimethylamino)prop-2-en-1-one
MFCD11840950 [MDL number]

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

ZINC02537702 [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: 218.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 76.2±12.0 °C
Index of Refraction: 1.516
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.82
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.36
ACD/KOC (pH 7.4): 61.72
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 134.9±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.49  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.474e+005
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80460 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -6.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4828
   Biowin2 (Non-Linear Model)     :   0.1619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3960
   Biowin6 (MITI Non-Linear Model):   0.2574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1374
 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):  59.6 Pa (0.447 mm Hg)
  Log Koa (Koawin est  ): 6.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-008 
       Octanol/air (Koa) model:  6.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-006 
       Mackay model           :  4.03E-006 
       Octanol/air (Koa) model:  4.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2088 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.3128 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.294 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.242 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.73
      Log Koc:  1.501 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.29E+004  hours   (1371 days)
    Half-Life from Model Lake :  3.59E+005  hours   (1.496E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.124           2.57         1000       
   Water     49.6            900          1000       
   Soil      50.1            1.8e+003     1000       
   Sediment  0.0973          8.1e+003     0          
     Persistence Time: 705 hr

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