ChemSpider 2D Image | 1-(4-Chloro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea | C14H12ClN3O3S

1-(4-Chloro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea

  • Molecular FormulaC14H12ClN3O3S
  • Average mass337.781 Da
  • Monoisotopic mass337.028778 Da
  • ChemSpider ID2886259

More details:

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

1-(4-Chlor-2-nitrophenyl)-3-(4-methoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Chloro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea [ACD/IUPAC Name]
1-(4-Chloro-2-nitrophényl)-3-(4-méthoxyphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4-chloro-2-nitrophenyl)-N'-(4-methoxyphenyl)- [ACD/Index Name]
1-(4-Chloro-2-nitro-phenyl)-3-(4-methoxy-phenyl)-thiourea
356573-20-1 [RN]
AC1MTNKK
AGN-PC-0KY0W4
AKOS003755788
MCULE-9715030869
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926974 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 463.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.3±31.5 °C
    Index of Refraction: 1.735
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 433.83
    ACD/KOC (pH 5.5): 2687.79
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 433.21
    ACD/KOC (pH 7.4): 2683.92
    Polar Surface Area: 111 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 71.1±3.0 dyne/cm
    Molar Volume: 225.5±3.0 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-009  (Modified Grain method)
    Subcooled liquid VP: 2.34E-007 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):  1.851
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.100E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4413
   Biowin2 (Non-Linear Model)     :   0.2022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9642  (months      )
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0944
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9177
 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):  3.12E-005 Pa (2.34E-007 mm Hg)
  Log Koa (Koawin est  ): 11.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0962 
       Octanol/air (Koa) model:  0.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2857 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1120
      Log Koc:  3.049 

 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 = 2.193 (BCF = 155.8)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.912E+006  hours   (2.463E+005 days)
    Half-Life from Model Lake :  6.45E+007  hours   (2.687E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0049          6.54         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.48            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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