ChemSpider 2D Image | (2E)-1-Chloro-5-methoxy-2-pentene | C6H11ClO

(2E)-1-Chloro-5-methoxy-2-pentene

  • Molecular FormulaC6H11ClO
  • Average mass134.604 Da
  • Monoisotopic mass134.049850 Da
  • ChemSpider ID4699807

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Chlor-5-methoxy-2-penten [German] [ACD/IUPAC Name]
(2E)-1-Chloro-5-methoxy-2-pentene [ACD/IUPAC Name]
(2E)-1-Chloro-5-méthoxy-2-pentène [French] [ACD/IUPAC Name]
(2E)-1-chloro-5-methoxypent-2-ene
(3E)-5-chloropent-3-en-1-yl methyl ether
2-Pentene, 1-chloro-5-methoxy-, (2E)- [ACD/Index Name]
3577-82-0 [RN]
(E)-1-chloro-5-methoxypent-2-ene
1-chloro-5-methoxypent-2-ene
285124-84-7 [RN]
More...

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

MFCD00018970 [DBID]
BRN 1699979 [DBID]
NSC 163895 [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: 170.2±33.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 64.0±20.7 °C
Index of Refraction: 1.438
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.24
ACD/KOC (pH 5.5): 184.05
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.24
ACD/KOC (pH 7.4): 184.05
Polar Surface Area: 9 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 138.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1503
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5060 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 :   8.30E-004  atm-m3/mole
   Group Method:   2.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.322E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -1.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2247
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4753
   Biowin6 (MITI Non-Linear Model):   0.3226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4155
 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):  239 Pa (1.79 mm Hg)
  Log Koa (Koawin est  ): 3.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-008 
       Octanol/air (Koa) model:  8.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-007 
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  6.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3253 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.1013 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.363 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.136 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.511875 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.57
      Log Koc:  1.440 

 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 = 0.894 (BCF = 7.838)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      28.91  hours   (1.205 days)
    Half-Life from Model Lake :      412.7  hours   (17.19 days)

 Removal In Wastewater Treatment:
    Total removal:               3.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                1.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.354           4.34         1000       
   Water     29.3            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 720 hr

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