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ChemSpider 2D Image | 4-Amino-4'-nitrophenyl sulfide | C12H10N2O2S

4-Amino-4'-nitrophenyl sulfide

  • Molecular FormulaC12H10N2O2S
  • Average mass246.285 Da
  • Monoisotopic mass246.046295 Da
  • ChemSpider ID7285

More details:

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

101-59-7 [RN]
202-957-1 [EINECS]
4-[(4-Nitrophenyl)sulfanyl]anilin [German] [ACD/IUPAC Name]
4-[(4-Nitrophenyl)sulfanyl]aniline [ACD/IUPAC Name]
4-[(4-Nitrophényl)sulfanyl]aniline [French] [ACD/IUPAC Name]
4-[(4-Nitrophenyl)thio]benzenamine
4-Amino-4'-nitrodiphenyl sulfide
4-Amino-4'-nitrophenyl sulfide
Aniline, p-[(p-nitrophenyl)thio]- [ACD/Index Name]
Benzenamine, 4-[(4-nitrophenyl)thio]- [ACD/Index Name]
More...

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

MFCD00007881 [DBID]
XZ6Y8J91OP [DBID]
A69188_ALDRICH [DBID]
AI3-09165 [DBID]
AI3-16817 [DBID]
AIDS019175 [DBID]
AIDS-019175 [DBID]
AIDS019487 [DBID]
AIDS-019487 [DBID]
BRN 1882782 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 479.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.5±24.6 °C
Index of Refraction: 1.696
Molar Refractivity: 69.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 100.13
ACD/KOC (pH 5.5): 940.24
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.43
ACD/KOC (pH 7.4): 943.10
Polar Surface Area: 97 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 179.6±5.0 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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-007  (Modified Grain method)
    MP  (exp database):  144 deg C
    Subcooled liquid VP: 7.37E-006 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):  19.02
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.821E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -8.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0915
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3001
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4192
 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):  0.000983 Pa (7.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0993 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6830 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3525
      Log Koc:  3.547 

 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 = 1.757 (BCF = 57.18)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.098E+007  hours   (8.741E+005 days)
    Half-Life from Model Lake : 2.289E+008  hours   (9.535E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000363        3.79         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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