ChemSpider 2D Image | 4-Isothiocyanato-N-phenylaniline | C13H10N2S

4-Isothiocyanato-N-phenylaniline

  • Molecular FormulaC13H10N2S
  • Average mass226.297 Da
  • Monoisotopic mass226.056473 Da
  • ChemSpider ID3171911

More details:

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

4-Isothiocyanato-N-phenylanilin [German] [ACD/IUPAC Name]
4-Isothiocyanato-N-phenylaniline [ACD/IUPAC Name]
4-Isothiocyanato-N-phénylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-isothiocyanato-N-phenyl- [ACD/Index Name]
(4-isothiocyanatophenyl)phenylamine
(4-Isothiocyanato-phenyl)-phenyl-amine
(4-isothiocyanatophenyl)phenylamine|4-isothiocyanato-N-phenylaniline|benzenamine, 4-isothiocyanato-N-phenyl-
23246-36-8 [RN]
4-(phenylamino)benzenisothiocyanate
4-isothiocyanato-{N}-phenylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/005822 [DBID]
ZINC04343409 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 392.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.0±23.2 °C
    Index of Refraction: 1.615
    Molar Refractivity: 70.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1762.37
    ACD/KOC (pH 5.5): 7330.85
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1762.38
    ACD/KOC (pH 7.4): 7330.86
    Polar Surface Area: 56 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 203.0±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) =  4.63
    Log Kow (Exper. database match) =  4.94
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-006  (Modified Grain method)
    Subcooled liquid VP: 7.93E-005 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):  1.925
       log Kow used: 4.94 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (exp database)
  Log Kaw used:  -5.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5342
   Biowin2 (Non-Linear Model)     :   0.4225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  0.0106 Pa (7.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.00344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  864.8
      Log Koc:  2.937 

 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 = 3.104 (BCF = 1270)
       log Kow used: 4.94 (expkow database)

 Volatilization from Water:
    Henry LC:  1.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5796  hours   (241.5 days)
    Half-Life from Model Lake : 6.336E+004  hours   (2640 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0421          1.28         1000       
   Water     12.1            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  24.3            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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