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

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

  • Molecular FormulaC14H12ClN3O3S
  • Average mass337.781 Da
  • Monoisotopic mass337.028778 Da
  • ChemSpider ID2227493

More details:

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

1-(3-Chlor-4-methoxyphenyl)-3-(4-nitrophenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(3-Chloro-4-methoxyphenyl)-3-(4-nitrophenyl)thiourea [ACD/IUPAC Name]
1-(3-Chloro-4-méthoxyphényl)-3-(4-nitrophényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(3-chloro-4-methoxyphenyl)-N'-(4-nitrophenyl)- [ACD/Index Name]
[(3-chloro-4-methoxyphenyl)amino][(4-nitrophenyl)amino]methane-1-thione
1-(3-Chloro-4-methoxy-phenyl)-3-(4-nitro-phenyl)-thiourea
3-(3-CHLORO-4-METHOXYPHENYL)-1-(4-NITROPHENYL)THIOUREA
MFCD05989192
N-(3-chloro-4-methoxyphenyl)-N'-(4-nitrophenyl)thiourea

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

ZINC04999095 [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: 480.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.1±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: 3.73
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 358.62
ACD/KOC (pH 5.5): 2345.35
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 357.80
ACD/KOC (pH 7.4): 2340.02
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 :   8.31E-012  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:  -9.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.229
      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  ): 13.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0962 
       Octanol/air (Koa) model:  4.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1183 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.996 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:  8.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+008  hours   (5.395E+006 days)
    Half-Life from Model Lake : 1.413E+009  hours   (5.886E+007 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       0.000233        7.99         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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