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Search term: MF = 'C_{18}H_{20}N_{2}OS'
ChemSpider 2D Image | MFCD00091396 | C18H20N2OS

MFCD00091396

  • Molecular FormulaC18H20N2OS
  • Average mass312.429 Da
  • Monoisotopic mass312.129639 Da
  • ChemSpider ID2842104

More details:

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

1-(3-PHENYLPROPIONYL)-3-(2,3-XYLYL)-2-THIOUREA
Benzenepropanamide, N-[[(2,3-dimethylphenyl)amino]thioxomethyl]- [ACD/Index Name]
MFCD00091396
N-[(2,3-Dimethylphenyl)carbamothioyl]-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-[(2,3-Dimethylphenyl)carbamothioyl]-3-phenylpropanamide [ACD/IUPAC Name]
N-[(2,3-Diméthylphényl)carbamothioyl]-3-phénylpropanamide [French] [ACD/IUPAC Name]
1-(2,3-Dimethyl-phenyl)-3-(3-phenyl-propionyl)-thiourea
201215-86-3 [RN]
AC1MTR23
AGN-PC-0KX95E
More...

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

AN-329/42295092 [DBID]
MLS000538091 [DBID]
NSC205936 [DBID]
SMR000160656 [DBID]
ZINC03039042 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 285.06
ACD/KOC (pH 5.5): 1989.88
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 280.71
ACD/KOC (pH 7.4): 1959.48
Polar Surface Area: 73 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 262.6±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-008 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):  0.7306
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -8.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3112
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1978  (months      )
   Biowin4 (Primary Survey Model) :   3.6071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1783
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6843
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6362 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3541
      Log Koc:  3.549 

 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 = 3.044 (BCF = 1107)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.805E+007  hours   (1.169E+006 days)
    Half-Life from Model Lake :  3.06E+008  hours   (1.275E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00511         1.69         1000       
   Water     7.1             1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  15.9            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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