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Search term: MF = 'C_{9}H_{9}NS'

ChemSpider 2D Image | Xylazine impurity C | C9H9NS

Xylazine impurity C

  • Molecular FormulaC9H9NS
  • Average mass163.240 Da
  • Monoisotopic mass163.045563 Da
  • ChemSpider ID79370

More details:






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

19241-16-8 [RN]
2,6-DIMETHYLPHENYL ISOTHIOCYANATE
242-906-0 [EINECS]
2-Isothiocyanato-1,3-dimethylbenzene [ACD/IUPAC Name]
2-Isothiocyanato-1,3-diméthylbenzène [French] [ACD/IUPAC Name]
2-Isothiocyanato-1,3-dimethylbenzol [German] [ACD/IUPAC Name]
Benzene, 2-isothiocyanato-1,3-dimethyl- [ACD/Index Name]
Xylazine impurity C
[19241-16-8]
'19241-16-8
More...

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

MFCD00038715 [DBID]
476439_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC172978 [DBID]
ZINC00164729 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34354]
    • Safety:

      20/21/22 Novochemy [NC-34354]
      20/21/22-34 Alfa Aesar A19480
      20/21/36/37/39 Novochemy [NC-34354]
      26-36/37/39-45 Alfa Aesar A19480
      8 Alfa Aesar A19480
      Danger Alfa Aesar A19480
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A19480
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A19480
      GHS07; GHS09 Novochemy [NC-34354]
      H304; H332; H403 Novochemy [NC-34354]
      H314-H302-H312-H332 Alfa Aesar A19480
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A19480
      P332+P313; P305+P351+P338 Novochemy [NC-34354]
      R22 Novochemy [NC-34354]
      TOXIC, CORROSIVE Matrix Scientific 004088
      Warning Novochemy [NC-34354]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 116.7±32.1 °C
Index of Refraction: 1.555
Molar Refractivity: 51.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 616.73
ACD/KOC (pH 5.5): 3457.41
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 616.73
ACD/KOC (pH 7.4): 3457.41
Polar Surface Area: 44 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 31.7±7.0 dyne/cm
Molar Volume: 160.4±7.0 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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00859  (Modified Grain method)
    Subcooled liquid VP: 0.0151 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):  11.01
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.676E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -1.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.8635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3341
   Biowin6 (MITI Non-Linear Model):   0.2293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 5.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  1.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  1.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8494 E-12 cm3/molecule-sec
      Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.3
      Log Koc:  2.317 

 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 = 2.707 (BCF = 509.2)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000951 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.09  hours
    Half-Life from Model Lake :      129.9  hours   (5.414 days)

 Removal In Wastewater Treatment:
    Total removal:              61.57  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    46.96  percent
    Total to Air:               14.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            17.3         1000       
   Water     8.98            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.61            8.1e+003     0          
     Persistence Time: 985 hr




                    

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