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Search term: 29882-07-3 (Found by approved synonym)
ChemSpider 2D Image | 4-Chloro-1,1-dimethoxybutane | C6H13ClO2

4-Chloro-1,1-dimethoxybutane

  • Molecular FormulaC6H13ClO2
  • Average mass152.619 Da
  • Monoisotopic mass152.060410 Da
  • ChemSpider ID109253

More details:

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

249-924-8 [EINECS]
29882-07-3 [RN]
4-Chlor-1,1-dimethoxybutan [German] [ACD/IUPAC Name]
4-Chloro-1,1-dimethoxybutane [ACD/IUPAC Name]
4-Chloro-1,1-diméthoxybutane [French] [ACD/IUPAC Name]
4-Chlorobutanal dimethyl acetal
4-Chlorobutanal dimethyl acetal (for sumatriptan and other triptans)
Butane, 4-chloro-1,1-dimethoxy- [ACD/Index Name]
MFCD09032953 [MDL number]
[29882-07-3] [RN]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 168.3±30.0 °C at 760 mmHg
    Vapour Pressure: 2.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.8±3.0 kJ/mol
    Flash Point: 42.9±19.7 °C
    Index of Refraction: 1.416
    Molar Refractivity: 38.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.19
    ACD/KOC (pH 5.5): 128.32
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.19
    ACD/KOC (pH 7.4): 128.32
    Polar Surface Area: 18 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 26.8±3.0 dyne/cm
    Molar Volume: 152.1±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4194
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-005  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.284E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -2.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1312
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3605
   Biowin6 (MITI Non-Linear Model):   0.1815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0599
 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):  209 Pa (1.57 mm Hg)
  Log Koa (Koawin est  ): 4.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-008 
       Octanol/air (Koa) model:  4.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-007 
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  3.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6559 E-12 cm3/molecule-sec
      Half-Life =     0.845 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.546
      Log Koc:  0.406 

 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 = 0.423 (BCF = 2.651)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.61  hours
    Half-Life from Model Lake :      306.6  hours   (12.77 days)

 Removal In Wastewater Treatment:
    Total removal:               4.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                2.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            20.3         1000       
   Water     42.3            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 508 hr

    Click to predict properties on the Chemicalize site


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