ChemSpider 2D Image | 1-(3-Chlorophenyl)-3-[4-(dimethylamino)phenyl]thiourea | C15H16ClN3S

1-(3-Chlorophenyl)-3-[4-(dimethylamino)phenyl]thiourea

  • Molecular FormulaC15H16ClN3S
  • Average mass305.826 Da
  • Monoisotopic mass305.075348 Da
  • ChemSpider ID13060919

More details:

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

1-(3-Chlorophenyl)-3-[4-(dimethylamino)phenyl]thiourea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-[4-(diméthylamino)phényl]thiourée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-[4-(dimethylamino)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-(3-chlorophenyl)-N'-[4-(dimethylamino)phenyl]- [ACD/Index Name]
{[4-(dimethylamino)phenyl]amino}[(3-chlorophenyl)amino]methane-1-thione
1-(3-Chloro-phenyl)-3-(4-dimethylamino-phenyl)-thiourea
MFCD05110233

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

Density: 1.3±0.1 g/cm3
Boiling Point: 432.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.1±31.5 °C
Index of Refraction: 1.737
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 53.71
ACD/KOC (pH 5.5): 368.92
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 284.96
ACD/KOC (pH 7.4): 1957.22
Polar Surface Area: 59 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 227.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  4.061
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4244
   Biowin2 (Non-Linear Model)     :   0.0531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0077  (months      )
   Biowin4 (Primary Survey Model) :   3.1586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1315
 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):  0.000401 Pa (3.01E-006 mm Hg)
  Log Koa (Koawin est  ): 11.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3727
      Log Koc:  3.571 

 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 = 2.407 (BCF = 255.5)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.809E+006  hours   (7.537E+004 days)
    Half-Life from Model Lake : 1.973E+007  hours   (8.223E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00321         1.27         1000       
   Water     8.88            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  2.94            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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