ChemSpider 2D Image | [(3E)-4-Chloro-3-buten-1-yn-1-yl]benzene | C10H7Cl

[(3E)-4-Chloro-3-buten-1-yn-1-yl]benzene

  • Molecular FormulaC10H7Cl
  • Average mass162.616 Da
  • Monoisotopic mass162.023621 Da
  • ChemSpider ID9063507

  • Double-bond stereo - Double-bond stereo

More details:

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

[(3E)-4-Chlor-3-buten-1-in-1-yl]benzol [German] [ACD/IUPAC Name]
[(3E)-4-Chloro-3-buten-1-yn-1-yl]benzene [ACD/IUPAC Name]
[(3E)-4-Chloro-3-butén-1-yn-1-yl]benzène [French] [ACD/IUPAC Name]
Benzene, [(3E)-4-chloro-3-buten-1-yn-1-yl]- [ACD/Index Name]
18685-03-5 [RN]
BENZENE, (4-CHLORO-3-BUTEN-1-YNYL)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 221.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 83.2±20.5 °C
Index of Refraction: 1.582
Molar Refractivity: 48.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 562.21
ACD/KOC (pH 5.5): 3235.80
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 562.21
ACD/KOC (pH 7.4): 3235.80
Polar Surface Area: 0 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 144.0±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0294  (Modified Grain method)
    Subcooled liquid VP: 0.0459 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):  65.74
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.875 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.569E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -1.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6868
   Biowin2 (Non-Linear Model)     :   0.6561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2829
   Biowin6 (MITI Non-Linear Model):   0.1043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4154
 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):  6.12 Pa (0.0459 mm Hg)
  Log Koa (Koawin est  ): 5.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-007 
       Octanol/air (Koa) model:  2.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-005 
       Mackay model           :  3.92E-005 
       Octanol/air (Koa) model:  2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3672 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.4420 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.260 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.097 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.048512 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.061025 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    23.623 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    18.779 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3249
      Log Koc:  3.512 

 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 = 2.010 (BCF = 102.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000685 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.391  hours
    Half-Life from Model Lake :        133  hours   (5.542 days)

 Removal In Wastewater Treatment:
    Total removal:              32.07  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.94  percent
    Total to Air:               19.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.6             6.45         1000       
   Water     11.7            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.889           8.1e+003     0          
     Persistence Time: 802 hr

Click to predict properties on the Chemicalize site


Advertisement