ChemSpider 2D Image | UNII:SHY3J1BBQ6 | C2HBrClN

UNII:SHY3J1BBQ6

  • Molecular FormulaC2HBrClN
  • Average mass154.393 Da
  • Monoisotopic mass152.898087 Da
  • ChemSpider ID49670

More details:

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

83463-62-1 [RN]
Acetonitrile, 2-bromo-2-chloro- [ACD/Index Name]
Brom(chlor)acetonitril [German] [ACD/IUPAC Name]
Bromo(chloro)acetonitrile [ACD/IUPAC Name]
Bromo(chloro)acétonitrile [French] [ACD/IUPAC Name]
BROMOCHLOROACETONITRILE
UNII:SHY3J1BBQ6
109244-58-8 [RN]
2-bromo-2-chloroacetonitrile
2-bromo-2-chloro-acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 2672 [DBID]
SHY3J1BBQ6 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      902 (estimated with error: 89) NIST Spectra mainlib_342944, replib_288080

    • Retention Index (Normal Alkane):

      769.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 83463621; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 121.1±20.0 °C at 760 mmHg
Vapour Pressure: 14.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 27.1±21.8 °C
Index of Refraction: 1.507
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.57
ACD/KOC (pH 5.5): 162.04
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.57
ACD/KOC (pH 7.4): 162.04
Polar Surface Area: 24 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 79.9±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.913  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.872e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.908E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -4.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.3024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3716
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0147
 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):  111 Pa (0.83 mm Hg)
  Log Koa (Koawin est  ): 4.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-008 
       Octanol/air (Koa) model:  1.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.79E-007 
       Mackay model           :  2.17E-006 
       Octanol/air (Koa) model:  9.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0392 E-12 cm3/molecule-sec
      Half-Life =   272.724 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.83
      Log Koc:  1.108 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      587.9  hours   (24.5 days)
    Half-Life from Model Lake :       6518  hours   (271.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.61            6.54e+003    1000       
   Water     50              900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 656 hr

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