ChemSpider 2D Image | 825 | C9H11ClO3

825

  • Molecular FormulaC9H11ClO3
  • Average mass202.635 Da
  • Monoisotopic mass202.039673 Da
  • ChemSpider ID7411

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Featured data source



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

1,2-Propanediol, 3- (p-chlorophenoxy)-
1,2-Propanediol, 3-(4-chlorophenoxy)- [ACD/Index Name]
104-29-0 [RN]
203-192-6 [EINECS]
3-(4-Chlorophenoxy)-1,2-propanediol [ACD/IUPAC Name]
3-(4-Chlorophénoxy)-1,2-propanediol [French] [ACD/IUPAC Name]
3-(4-chlorophenoxy)propane-1,2-diol
3-(4-Chlorphenoxy)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(p-Chlorophenoxy)propane-1,2-diol
825
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

471UZB51YK [DBID]
AI3-24623 [DBID]
BRN 2210845 [DBID]
C07928 [DBID]
Maybridge1_000170 [DBID]
MixCom1_000324 [DBID]
NSC 6401 [DBID]
NSC6401 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A17386
      36/37/38 Alfa Aesar A17386
      D01AE07 Wikidata Q5103226
      H315-H319-H335 Alfa Aesar A17386
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17386
      TBC SynQuest 2607-5-22
      Warning Alfa Aesar A17386
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17386
    • Chemical Class:

      Glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. ChEBI CHEBI:3642
    • Drug Status:

      approved BIONET-Key Organics HS-0080
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 369.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 177.2±23.7 °C
Index of Refraction: 1.565
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.19
ACD/KOC (pH 5.5): 113.14
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.19
ACD/KOC (pH 7.4): 113.14
Polar Surface Area: 50 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 153.8±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-006  (Modified Grain method)
    MP  (exp database):  78 deg C
    Subcooled liquid VP: 1.18E-005 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):  2204
       log Kow used: 1.50 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996); less than

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27712 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  MERCK INDEX (1996); less than

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-010  atm-m3/mole
   Group Method:   1.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.476E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9180
   Biowin2 (Non-Linear Model)     :   0.9308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7140
   Biowin6 (MITI Non-Linear Model):   0.7364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3818
 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):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 9.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.000341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.0266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8598 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0984 (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 = -0.192 (BCF = 0.6427)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+006  hours   (6.246E+004 days)
    Half-Life from Model Lake : 1.635E+007  hours   (6.814E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.012           9.21         1000       
   Water     29.2            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 647 hr




                    

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