ChemSpider 2D Image | ARAMITE | C15H23ClO4S

ARAMITE

  • Molecular FormulaC15H23ClO4S
  • Average mass334.859 Da
  • Monoisotopic mass334.100555 Da
  • ChemSpider ID8479

More details:






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

1-(4-tert-Butylphenoxy)propan-2-yl 2-chloroethyl sulfite
140-57-8 [RN]
2-(p-tert-Butylphenoxy)isopropyl 2-chloroethyl sulfite
2-Chlorethyl-1-[4-(2-methyl-2-propanyl)phenoxy]-2-propanylsulfit [German] [ACD/IUPAC Name]
2-Chloroethyl 1-[4-(2-methyl-2-propanyl)phenoxy]-2-propanyl sulfite [ACD/IUPAC Name]
55619R6X8S
88 R
ARAMITE [ISO]
b-Chloroethyl b-(p-tert-Butylphenoxy)-a-methylethyl Sulfite
Sulfite de 2-chloroéthyle et de 1-[4-(2-méthyl-2-propanyl)phénoxy]-2-propanyle [French] [ACD/IUPAC Name]
More...

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

ENT 16519 [DBID]
AI3-16519 [DBID]
BRN 2509312 [DBID]
Caswell No. 131 [DBID]
CCRIS 51 [DBID]
ENT 16,519 [DBID]
EPA Pesticide Chemical Code 062501 [DBID]
HSDB 1529 [DBID]
NSC 404155 [DBID]
NSC404155 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2378 (estimated with error: 89) NIST Spectra mainlib_117472, replib_334660
    • Retention Index (Lee):

      363.69 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 140578; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      364.71 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 140578; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 211.6±27.3 °C
Index of Refraction: 1.533
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 686.26
ACD/KOC (pH 5.5): 3732.16
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 686.26
ACD/KOC (pH 7.4): 3732.16
Polar Surface Area: 64 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 280.1±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-006  (Modified Grain method)
    MP  (exp database):  -37.3 deg C
    BP  (exp database):  195 @ 2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5902
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.897E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4247
   Biowin2 (Non-Linear Model)     :   0.0442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0158  (months      )
   Biowin4 (Primary Survey Model) :   3.1877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1120
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1227
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 9.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  0.00209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8168 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.015E+004
      Log Koc:  4.304 

 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 = 3.008 (BCF = 1018)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5641  hours   (235 days)
    Half-Life from Model Lake : 6.169E+004  hours   (2570 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.127           7.17         1000       
   Water     9.59            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  19.7            1.3e+004     0          
     Persistence Time: 2.16e+003 hr




                    

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