ChemSpider 2D Image | KK1350000 | C4H9ClO2

KK1350000

  • Molecular FormulaC4H9ClO2
  • Average mass124.566 Da
  • Monoisotopic mass124.029106 Da
  • ChemSpider ID11855

More details:

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

2-(2-Chlorethoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-Chloroethoxy)ethanol [ACD/IUPAC Name]
2-(2-Chloroéthoxy)éthanol [French] [ACD/IUPAC Name]
2-(Chloroethoxy)ethanol
211-059-9 [EINECS]
628-89-7 [RN]
Diethylene glycol monochlorohydrin
Ethanol, 2- (2-chloroethoxy)-
Ethanol, 2-(2-chloroethoxy)- [ACD/Index Name]
KK1350000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00002870 [DBID]
R2UP818L4I [DBID]
162965_ALDRICH [DBID]
32265_FLUKA [DBID]
AI3-14497 [DBID]
BRN 0506015 [DBID]
NSC 2648 [DBID]
NSC2648 [DBID]
UNII:R2UP818L4I [DBID]
UNII-R2UP818L4I [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 182.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.7±6.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.47
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.47
Polar Surface Area: 29 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 109.8±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0996  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  79-81 @ 5 mm Hg deg C
    VP  (exp database):  1.00E+00 mm Hg at 53 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.291e+005
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.098e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   2.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.805E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3882
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9020  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7029
   Biowin6 (MITI Non-Linear Model):   0.7121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8009
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.9 Pa (0.0891 mm Hg)
  Log Koa (Koawin est  ): 5.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-007 
       Octanol/air (Koa) model:  2.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.12E-006 
       Mackay model           :  2.02E-005 
       Octanol/air (Koa) model:  1.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6030 E-12 cm3/molecule-sec
      Half-Life =     1.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.93E+006  hours   (1.221E+005 days)
    Half-Life from Model Lake : 3.197E+007  hours   (1.332E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00523         29.8         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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