ChemSpider 2D Image | 4-chlorophenyl isothiocyanate | C7H4ClNS

4-chlorophenyl isothiocyanate

  • Molecular FormulaC7H4ClNS
  • Average mass169.631 Da
  • Monoisotopic mass168.975296 Da
  • ChemSpider ID15622

More details:

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

1-Chlor-4-isothiocyanatobenzol [German] [ACD/IUPAC Name]
1-Chloro-4-isothiocyanatobenzene [ACD/IUPAC Name]
1-Chloro-4-isothiocyanatobenzène [French] [ACD/IUPAC Name]
2131-55-7 [RN]
218-358-3 [EINECS]
4-chlorophenyl isothiocyanate
4-Chlor-phenyl-isothiocyanat [German]
Benzene, 1-chloro-4-isothiocyanato- [ACD/Index Name]
p-Chlorophenyl Isothiocyanate

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

MFCD00004810 [DBID]
26001_FLUKA [DBID]
AI3-29697 [DBID]
AIDS020131 [DBID]
AIDS-020131 [DBID]
BRN 0471610 [DBID]
NSC 20213 [DBID]
NSC20213 [DBID]
Sch 20350 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-34 Alfa Aesar A12693
      26-36/37/39-45 Alfa Aesar A12693
      8 Alfa Aesar A12693
      Corrosive/Toxic/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon SynQuest 7668-5-02
      Danger Alfa Aesar A12693
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A12693
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A12693
      H314-H302-H312-H332 Alfa Aesar A12693
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A12693

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

Density: 1.2±0.1 g/cm3
Boiling Point: 250.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 105.1±19.8 °C
Index of Refraction: 1.594
Molar Refractivity: 47.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 475.68
ACD/KOC (pH 5.5): 2870.93
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 475.68
ACD/KOC (pH 7.4): 2870.93
Polar Surface Area: 44 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 139.2±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) =  3.97
    Log Kow (Exper. database match) =  3.91
       Exper. Ref:  Augustin,J et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0176  (Modified Grain method)
    MP  (exp database):  46 deg C
    BP  (exp database):  249.5 deg C
    Subcooled liquid VP: 0.0273 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):  28.28
       log Kow used: 3.91 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (exp database)
  Log Kaw used:  -1.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4844
   Biowin2 (Non-Linear Model)     :   0.1954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2465
   Biowin6 (MITI Non-Linear Model):   0.1081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  3.64 Pa (0.0273 mm Hg)
  Log Koa (Koawin est  ): 5.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-007 
       Octanol/air (Koa) model:  8.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-005 
       Mackay model           :  6.59E-005 
       Octanol/air (Koa) model:  6.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5047 E-12 cm3/molecule-sec
      Half-Life =     7.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.8
      Log Koc:  2.089 

 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 = 2.311 (BCF = 204.5)
       log Kow used: 3.91 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000579 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.646  hours
    Half-Life from Model Lake :      138.1  hours   (5.753 days)

 Removal In Wastewater Treatment:
    Total removal:              39.16  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    23.81  percent
    Total to Air:               15.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.89            171          1000       
   Water     10.1            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  1.94            8.1e+003     0          
     Persistence Time: 951 hr


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