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Search term: 6139-83-9 (Found by approved synonym)
ChemSpider 2D Image | 4-Chloro-1,1-diethoxybutane | C8H17ClO2

4-Chloro-1,1-diethoxybutane

  • Molecular FormulaC8H17ClO2
  • Average mass180.672 Da
  • Monoisotopic mass180.091705 Da
  • ChemSpider ID230609

More details:

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

4-Chlor-1,1-diethoxybutan [German] [ACD/IUPAC Name]
4-Chloro-1,1-diethoxybutane [ACD/IUPAC Name]
4-Chloro-1,1-diéthoxybutane [French] [ACD/IUPAC Name]
4-Chlorobutanal diethyl acetal (for sumatriptan and other triptans)
4-Chlorobutyraldehyde Diethyl Acetal
6139-83-9 [RN]
Butane, 4-chloro-1,1-diethoxy- [ACD/Index Name]
"4-CHLORO-1,1-DIETHOXYBUTANE"|"4-CHLORO-1,1-DIETHOXYBUTANE"
[6139-83-9] [RN]
4-Chlorbutyraldehyde diethylacetal
More...

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

CCRIS 4693 [DBID]
NCIOpen2_001659 [DBID]
NSC96467 [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: 208.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.7±3.0 kJ/mol
    Flash Point: 51.1±19.7 °C
    Index of Refraction: 1.426
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.37
    ACD/KOC (pH 5.5): 371.86
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.37
    ACD/KOC (pH 7.4): 371.86
    Polar Surface Area: 18 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 28.0±3.0 dyne/cm
    Molar Volume: 185.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.233  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  449.7
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1466.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-005  atm-m3/mole
   Group Method:   4.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -2.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1446
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.1889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1119
 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):  28.5 Pa (0.214 mm Hg)
  Log Koa (Koawin est  ): 4.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  2.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-006 
       Mackay model           :  8.41E-006 
       Octanol/air (Koa) model:  1.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3435 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.180 (BCF = 15.12)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.08  hours
    Half-Life from Model Lake :      244.5  hours   (10.19 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                3.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.906           11           1000       
   Water     22              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.162           8.1e+003     0          
     Persistence Time: 742 hr

    Click to predict properties on the Chemicalize site


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