ChemSpider 2D Image | (E)-4-(dimethylamino)but-2-enoyl chloride | C6H10ClNO

(E)-4-(dimethylamino)but-2-enoyl chloride

  • Molecular FormulaC6H10ClNO
  • Average mass147.603 Da
  • Monoisotopic mass147.045090 Da
  • ChemSpider ID8187628

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-(Dimethylamino)-2-butenoylchlorid [German] [ACD/IUPAC Name]
(E)-4-(dimethylamino)but-2-enoyl chloride
1056149-69-9 [RN]
Chlorure de (2E)-4-(diméthylamino)-2-buténoyle [French] [ACD/IUPAC Name]
(2E)-4-(dimethylamino)but-2-enoyl chloride
1055943-40-2 [RN]
4-(dimethylamino)but-2-enoyl chloride
4-dimethylaminocrotonyl chloride
MFCD25954962

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 190.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.7±3.0 kJ/mol
    Flash Point: 69.3±22.6 °C
    Index of Refraction: 1.474
    Molar Refractivity: 38.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): -1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.32
    ACD/KOC (pH 7.4): 28.25
    Polar Surface Area: 20 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 32.6±3.0 dyne/cm
    Molar Volume: 136.9±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.961  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9816e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -4.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4720
   Biowin2 (Non-Linear Model)     :   0.2125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2508
   Biowin6 (MITI Non-Linear Model):   0.1141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5190
 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):  117 Pa (0.874 mm Hg)
  Log Koa (Koawin est  ): 4.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-008 
       Octanol/air (Koa) model:  1.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.3E-007 
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  1.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9558 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.6158 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.288 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.57
      Log Koc:  1.245 

 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: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2616  hours   (109 days)
    Half-Life from Model Lake : 2.864E+004  hours   (1194 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.221           2.51         1000       
   Water     54.3            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 565 hr

    Click to predict properties on the Chemicalize site


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