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Search term: 13401-56-4 (Found by approved synonym)
ChemSpider 2D Image | MFCD00004684 | C5H11ClO

MFCD00004684

  • Molecular FormulaC5H11ClO
  • Average mass122.593 Da
  • Monoisotopic mass122.049843 Da
  • ChemSpider ID75261

More details:

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

13401-56-4 [RN]
1-Propanol, 3-chloro-2,2-dimethyl- [ACD/Index Name]
236-488-9 [EINECS]
2-Chloromethyl-2-methyl-1-propanol
3-Chlor-2,2-dimethyl-1-propanol [German] [ACD/IUPAC Name]
3-Chloro-2,2-dimethyl-1-propanol [ACD/IUPAC Name]
3-Chloro-2,2-diméthyl-1-propanol [French] [ACD/IUPAC Name]
3-chloro-2,2-dimethylpropan-1-ol
3-Chloro-2,2-dimethylpropanol
MFCD00004684
More...

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

189316_ALDRICH [DBID]
NSC245179 [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: 163.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.6±6.0 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.92
ACD/KOC (pH 5.5): 124.24
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.92
ACD/KOC (pH 7.4): 124.24
Polar Surface Area: 20 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 120.0±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.351  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.747e+004
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-006  atm-m3/mole
   Group Method:   3.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.241E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -3.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5526
   Biowin2 (Non-Linear Model)     :   0.2332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6769
   Biowin6 (MITI Non-Linear Model):   0.6566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5128
 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):  41.7 Pa (0.313 mm Hg)
  Log Koa (Koawin est  ): 5.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-008 
       Octanol/air (Koa) model:  6.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-006 
       Mackay model           :  5.75E-006 
       Octanol/air (Koa) model:  4.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9320 E-12 cm3/molecule-sec
      Half-Life =     2.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.17E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.806
      Log Koc:  0.764 

 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 = 0.436 (BCF = 2.727)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1832  hours   (76.35 days)
    Half-Life from Model Lake : 2.008E+004  hours   (836.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.5             52.1         1000       
   Water     39              900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0971          8.1e+003     0          
     Persistence Time: 787 hr

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