ChemSpider 2D Image | 1-Iodo-2-isothiocyanatobenzene | C7H4INS

1-Iodo-2-isothiocyanatobenzene

  • Molecular FormulaC7H4INS
  • Average mass261.083 Da
  • Monoisotopic mass260.910919 Da
  • ChemSpider ID128183

More details:

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

1-Iod-2-isothiocyanatobenzol [German] [ACD/IUPAC Name]
1-Iodo-2-isothiocyanatobenzene [ACD/IUPAC Name]
1-Iodo-2-isothiocyanatobenzène [French] [ACD/IUPAC Name]
98041-44-2 [RN]
Benzene, 1-iodo-2-isothiocyanato- [ACD/Index Name]
#NAME?
2059-76-9 [RN]
2-IODO PHENYL ISOTHIOCYANATE
2-Iodoisothiocyanatobenzene
2-Iodophenyl isothiocyanate
More...

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

475920_ALDRICH [DBID]
ZINC02390081 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-34 Alfa Aesar L11012
      8 Alfa Aesar L11012
      9-26-36/37/39-45-60 Alfa Aesar L11012
      Danger Alfa Aesar L11012
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L11012
      H314-H302-H312-H332 Alfa Aesar L11012
      HARMFUL / IRRITANT Alfa Aesar L11012
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L11012

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

Density: 1.8±0.1 g/cm3
Boiling Point: 304.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 137.8±23.2 °C
Index of Refraction: 1.673
Molar Refractivity: 55.3±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 524.29
ACD/KOC (pH 5.5): 3078.04
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 524.29
ACD/KOC (pH 7.4): 3078.04
Polar Surface Area: 44 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 147.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000828  (Modified Grain method)
    Subcooled liquid VP: 0.00238 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):  2.962
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.603E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1354
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4157
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.317 Pa (0.00238 mm Hg)
  Log Koa (Koawin est  ): 6.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-006 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000341 
       Mackay model           :  0.000756 
       Octanol/air (Koa) model:  8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4103 E-12 cm3/molecule-sec
      Half-Life =     7.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.4
      Log Koc:  2.098 

 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 = 2.763 (BCF = 579.1)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.875  hours
    Half-Life from Model Lake :      210.5  hours   (8.77 days)

 Removal In Wastewater Treatment:
    Total removal:              58.24  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    54.32  percent
    Total to Air:                3.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.95            182          1000       
   Water     10.8            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  8.09            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

Click to predict properties on the Chemicalize site


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