ChemSpider 2D Image | 4-Chloro-2-butyn-1-ol | C4H5ClO

4-Chloro-2-butyn-1-ol

  • Molecular FormulaC4H5ClO
  • Average mass104.535 Da
  • Monoisotopic mass104.002892 Da
  • ChemSpider ID175596

More details:

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

13280-07-4 [RN]
1-chloro-4-hydroxy-2-butyne
2-Butyn-1-ol, 4-chloro- [ACD/Index Name]
4-Chlor-2-butin-1-ol [German] [ACD/IUPAC Name]
4-Chloro-2-butyn-1-ol [ACD/IUPAC Name]
4-Chloro-2-butyn-1-ol [French] [ACD/IUPAC Name]
4-Chlorobut-2-yn-1-ol
MFCD01656722 [MDL number]
1212996-98-9 [RN]
1-Chloro-2-butyn-4-ol
More...

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

BRN 1098382 [DBID]
ZINC02383013 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 199.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.7±6.0 kJ/mol
Flash Point: 74.3±20.4 °C
Index of Refraction: 1.487
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 66.65
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 66.65
Polar Surface Area: 20 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 86.8±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Modified Grain method)
    Subcooled liquid VP: 0.13 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.738e+005
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87625 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.735E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7451
   Biowin2 (Non-Linear Model)     :   0.6877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9549  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6622
   Biowin6 (MITI Non-Linear Model):   0.6752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0062
 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):  17.3 Pa (0.13 mm Hg)
  Log Koa (Koawin est  ): 5.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  1.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-006 
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  8.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2839 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.285 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.002700 E-17 cm3/molecule-sec
      Half-Life =   424.444 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.506
      Log Koc:  0.654 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4308  hours   (179.5 days)
    Half-Life from Model Lake : 4.708E+004  hours   (1962 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.962           10.6         1000       
   Water     44.2            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 392 hr

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