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ChemSpider 2D Image | 1-Chloro-3-(2-propyn-1-yloxy)-2-propanol | C6H9ClO2

1-Chloro-3-(2-propyn-1-yloxy)-2-propanol

  • Molecular FormulaC6H9ClO2
  • Average mass148.587 Da
  • Monoisotopic mass148.029114 Da
  • ChemSpider ID88882

More details:

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

1-Chlor-3-(2-propin-1-yloxy)-2-propanol [German] [ACD/IUPAC Name]
1-Chloro-3-(2-propyn-1-yloxy)-2-propanol [ACD/IUPAC Name]
1-Chloro-3-(2-propyn-1-yloxy)-2-propanol [French] [ACD/IUPAC Name]
1-Chloro-3-(prop-2-yn-1-yloxy)propan-2-ol
2-Propanol, 1-chloro-3-(2-propyn-1-yloxy)- [ACD/Index Name]
2-propanol, 1-chloro-3-(2-propynyloxy)-
18180-29-5 [RN]
1-chloro-3-(2-propynyloxy)-2-propanol
MFCD03640305
N,N-Dimethylformamide dibutyl acetal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 127770 [DBID]
NSC127770 [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: 245.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 102.3±23.2 °C
Index of Refraction: 1.475
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 53.46
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 53.46
Polar Surface Area: 29 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 127.0±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0183  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.613e+005
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0156e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -6.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3768
   Biowin2 (Non-Linear Model)     :   0.0368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8489  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5314
   Biowin6 (MITI Non-Linear Model):   0.4213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6091
 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):  2.24 Pa (0.0168 mm Hg)
  Log Koa (Koawin est  ): 6.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-006 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-005 
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2884 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.511 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351
      Log Koc:  0.131 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.671E+005  hours   (6964 days)
    Half-Life from Model Lake : 1.823E+006  hours   (7.598E+004 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       0.0934          11           1000       
   Water     39.1            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 557 hr

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