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ChemSpider 2D Image | WQ5620000 | C12H9NO2S

WQ5620000

  • Molecular FormulaC12H9NO2S
  • Average mass231.270 Da
  • Monoisotopic mass231.035400 Da
  • ChemSpider ID13125

More details:

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

4-Nitrodiphenyl thioether
1-Nitro-4-(phenylsulfanyl)benzene [ACD/IUPAC Name]
1-Nitro-4-(phénylsulfanyl)benzène [French] [ACD/IUPAC Name]
1-nitro-4-(phenylsulfanyl)benzene|4-NITROPHENYL PHENYL SULFIDE
1-Nitro-4-(phenylsulfanyl)benzol [German] [ACD/IUPAC Name]
213-462-5 [EINECS]
4-Nitrodiphenyl Sulfide
4-Nitrophenyl phenyl sulfide
952-97-6 [RN]
Benzene, 1-nitro-4- (phenylthio)-
More...

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

MFCD00024700 [DBID]
185981_ALDRICH [DBID]
A0927/0043417 [DBID]
BRN 1912782 [DBID]
CCRIS 3887 [DBID]
NCIOpen2_005248 [DBID]
NSC 87341 [DBID]
NSC87341 [DBID]
ZINC00500614 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 396.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 193.8±23.2 °C
Index of Refraction: 1.665
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 545.11
ACD/KOC (pH 5.5): 3165.02
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.11
ACD/KOC (pH 7.4): 3165.02
Polar Surface Area: 71 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 176.3±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-005  (Modified Grain method)
    MP  (exp database):  56 deg C
    Subcooled liquid VP: 7.81E-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):  3.785
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4605
   Biowin2 (Non-Linear Model)     :   0.2719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0895
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0187
 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):  0.0104 Pa (7.81E-005 mm Hg)
  Log Koa (Koawin est  ): 9.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.000624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.0475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1418 E-12 cm3/molecule-sec
      Half-Life =     0.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.302E+004
      Log Koc:  4.115 

 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 = 2.463 (BCF = 290.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7182  hours   (299.3 days)
    Half-Life from Model Lake : 7.848E+004  hours   (3270 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.354           18.2         1000       
   Water     14.2            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  4.35            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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