Found 187 results

Search term: MF = 'C_{6}H_{10}Cl_{2}O'
ChemSpider 2D Image | 3-[(1,3-Dichloro-2-propanyl)oxy]-1-propene | C6H10Cl2O

3-[(1,3-Dichloro-2-propanyl)oxy]-1-propene

  • Molecular FormulaC6H10Cl2O
  • Average mass169.049 Da
  • Monoisotopic mass168.010864 Da
  • ChemSpider ID211300

More details:

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

1-Propene, 3-[2-chloro-1-(chloromethyl)ethoxy]- [ACD/Index Name]
3-[(1,3-Dichlor-2-propanyl)oxy]-1-propen [German] [ACD/IUPAC Name]
3-[(1,3-Dichloro-2-propanyl)oxy]-1-propene [ACD/IUPAC Name]
3-[(1,3-Dichloro-2-propanyl)oxy]-1-propène [French] [ACD/IUPAC Name]
500358-31-6 [RN]
MFCD19232621

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

NSC49602 [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: 210.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 62.8±22.5 °C
Index of Refraction: 1.451
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.26
ACD/KOC (pH 5.5): 454.80
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.26
ACD/KOC (pH 7.4): 454.80
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 152.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.358  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  636.7
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1564.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-004  atm-m3/mole
   Group Method:   9.96E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -1.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0969
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3290
   Biowin6 (MITI Non-Linear Model):   0.0783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2411
 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):  43.7 Pa (0.328 mm Hg)
  Log Koa (Koawin est  ): 4.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-008 
       Octanol/air (Koa) model:  5.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.48E-006 
       Mackay model           :  5.49E-006 
       Octanol/air (Koa) model:  4.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6408 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.330 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.98E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.78
      Log Koc:  1.670 

 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 = 1.094 (BCF = 12.41)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      765.6  hours   (31.9 days)
    Half-Life from Model Lake :       8461  hours   (352.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.59  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           6.29         1000       
   Water     25.3            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 898 hr

Click to predict properties on the Chemicalize site


Advertisement