ChemSpider 2D Image | Rosacetol | C10H9Cl3O2

Rosacetol

  • Molecular FormulaC10H9Cl3O2
  • Average mass267.536 Da
  • Monoisotopic mass265.966827 Da
  • ChemSpider ID6741

More details:






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

2,2,2-Trichlor-1-phenylethyl-acetat [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1-phenylethyl acetate [ACD/IUPAC Name]
201-972-0 [EINECS]
4VE62Y0O29
90-17-5 [RN]
Acétate de 2,2,2-trichloro-1-phényléthyle [French] [ACD/IUPAC Name]
Acetic acid, α-(trichloromethyl)benzyl ester
Benzenemethanol, α-(trichloromethyl)-, acetate [ACD/Index Name]
GXGGYR&OV1 [WLN]
MFCD00000804 [MDL number]
More...

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

291269_ALDRICH [DBID]
36569_RIEDEL [DBID]
AI3-02454 [DBID]
BRN 2270144 [DBID]
NSC 165582 [DBID]
NSC165582 [DBID]
W523801_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 6800 mg kg-1, SKN-RBT LD50 >2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1582 (estimated with error: 89) NIST Spectra mainlib_117846, replib_109216
      1541.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 90175; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1522 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 250 C; End time: 4 min; Start time: 1 min; CAS no: 90175; Active phase: DB-1 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seo, S.-M.; Kim, J.; Lee, S.-G.; Shin, C.-H.; Shin, S.-C.; Park, I.-K., Fumigant antitermitic activity of plant essential oils and components from Aiowan (Trachyspermum ammi), Allspice (Pimenta dioica), Caraway (Carum carvi), Dill (Anethum graveolens), Geranium (Pelargonium graveolens), and Litsea (Litsea cubeba( oils against Japanese termite (Reticulitermes speratus Kolbe), J. Agric. Food Chem., 57(15), 2009, 6596-6602.) NIST Spectra nist ri
      1538 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 90175; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2222 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 250 C; End time: 4 min; Start time: 1 min; CAS no: 90175; Active phase: Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seo, S.-M.; Kim, J.; Lee, S.-G.; Shin, C.-H.; Shin, S.-C.; Park, I.-K., Fumigant antitermitic activity of plant essential oils and components from Aiowan (Trachyspermum ammi), Allspice (Pimenta dioica), Caraway (Carum carvi), Dill (Anethum graveolens), Geranium (Pelargonium graveolens), and Litsea (Litsea cubeba( oils against Japanese termite (Reticulitermes speratus Kolbe), J. Agric. Food Chem., 57(15), 2009, 6596-6602.) NIST Spectra nist ri
      2172 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 90175; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 351.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 145.1±25.5 °C
Index of Refraction: 1.546
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 579.22
ACD/KOC (pH 5.5): 3305.57
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 579.22
ACD/KOC (pH 7.4): 3305.57
Polar Surface Area: 26 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 193.7±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000976  (Modified Grain method)
    MP  (exp database):  86-89 deg C
    Subcooled liquid VP: 0.00375 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):  9.645
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.623 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -4.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4043
   Biowin2 (Non-Linear Model)     :   0.1003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0385  (months      )
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3626
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3243
 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):  0.5 Pa (0.00375 mm Hg)
  Log Koa (Koawin est  ): 8.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-006 
       Octanol/air (Koa) model:  5.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.00048 
       Octanol/air (Koa) model:  0.00412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8823 E-12 cm3/molecule-sec
      Half-Life =     2.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  974.1
      Log Koc:  2.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.268 (BCF = 185.2)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1168  hours   (48.67 days)
    Half-Life from Model Lake : 1.288E+004  hours   (536.7 days)

 Removal In Wastewater Treatment:
    Total removal:              23.75  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.44  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.692           52.6         1000       
   Water     12.9            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  2.66            1.3e+004     0          
     Persistence Time: 1.8e+003 hr




                    

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