ChemSpider 2D Image | 4-Nitrophenyl isothiocyanate | C7H4N2O2S

4-Nitrophenyl isothiocyanate

  • Molecular FormulaC7H4N2O2S
  • Average mass180.184 Da
  • Monoisotopic mass179.999344 Da
  • ChemSpider ID67597

More details:

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

1-Isothiocyanato-4-nitrobenzene [ACD/IUPAC Name]
1-Isothiocyanato-4-nitrobenzène [French] [ACD/IUPAC Name]
1-Isothiocyanato-4-nitrobenzol [German] [ACD/IUPAC Name]
2131-61-5 [RN]
4-Nitrophenyl isothiocyanate
Benzene, 1-isothiocyanato-4-nitro- [ACD/Index Name]
p-Nitrophenyl isothiocyanate

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

MFCD00007307 [DBID]
NSC84691 [DBID]
ZERO/008130 [DBID]
ZINC04269455 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34711]
    • Safety:

      20/21/22 Novochemy [NC-34711]
      20/21/22-34 Alfa Aesar L11042
      20/21/36/37/39 Novochemy [NC-34711]
      26-36/37/39-45 Alfa Aesar L11042
      8 Alfa Aesar L11042
      Danger Alfa Aesar L11042
      Danger Biosynth W-206616
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L11042
      GHS07; GHS08 Biosynth W-206616
      GHS07; GHS09 Novochemy [NC-34711]
      H314-H302-H312-H332 Alfa Aesar L11042
      H315; H317; H319; H334; H335 Biosynth W-206616
      H332; H403 Novochemy [NC-34711]
      HARMFUL / IRRITANT Alfa Aesar L11042
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L11042
      P261; P280; P305+P351+P338; P342+P311 Biosynth W-206616
      P309+P311; P211; P242 Novochemy [NC-34711]
      R52/53 Novochemy [NC-34711]
      TBC SynQuest 8668-1-27
      Warning Novochemy [NC-34711]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1615.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 1.83 m; Column type: Packed; Heat rate: 10 K/min; Start T: 50 C; End T: 350 C; CAS no: 2131615; Active phase: UCW-98; Carrier gas: N2; Substrate: Diatoport (80-100 mesh); Data type: Normal alkane RI; Authors: Komanova, E.; Knoppova, V.; Koman, V.; Malinova, A., The gas chromatography of isothiocyanates and 3-substituted rhodanines, J. Chromatogr., 62, 1971, 132-134.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 331.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 154.1±23.2 °C
Index of Refraction: 1.632
Molar Refractivity: 48.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.63
ACD/KOC (pH 5.5): 1569.62
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.63
ACD/KOC (pH 7.4): 1569.62
Polar Surface Area: 90 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 135.4±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) =  3.73
    Log Kow (Exper. database match) =  3.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000221  (Modified Grain method)
    MP  (exp database):  110-112 deg C
    BP  (exp database):  137-138 @ 11 mm Hg deg C
    Subcooled liquid VP: 0.00151 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):  44.52
       log Kow used: 3.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (exp database)
  Log Kaw used:  -3.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3567
   Biowin2 (Non-Linear Model)     :   0.1132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0214
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 7.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  8.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.00065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1869 E-12 cm3/molecule-sec
      Half-Life =    57.230 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.44
      Log Koc:  1.942 

 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 = 2.087 (BCF = 122.3)
       log Kow used: 3.62 (expkow database)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      256.5  hours   (10.69 days)
    Half-Life from Model Lake :       2911  hours   (121.3 days)

 Removal In Wastewater Treatment:
    Total removal:              16.20  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.84  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48            1.37e+003    1000       
   Water     17              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  1.64            8.1e+003     0          
     Persistence Time: 1.15e+003 hr


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