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Search term: MF = 'C_{16}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | 1-(2,4-Dimethoxyphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea | C16H23N3O3S

1-(2,4-Dimethoxyphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea

  • Molecular FormulaC16H23N3O3S
  • Average mass337.437 Da
  • Monoisotopic mass337.146027 Da
  • ChemSpider ID1438672

More details:

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

1-(2,4-Dimethoxyphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2,4-Dimethoxyphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea [ACD/IUPAC Name]
1-(2,4-Diméthoxyphényl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2,4-dimethoxyphenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]- [ACD/Index Name]
1-(2,4-dimethoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
1-(2,4-Dimethoxy-phenyl)-3-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-thiourea
1-[3-({[(2,4-dimethoxyphenyl)amino]thioxomethyl}amino)propyl]pyrrolidin-2-one
525581-84-4 [RN]
N-(2,4-dimethoxyphenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea
N-(2,4-dimethoxyphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

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

ZINC02221778 [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: 527.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.5±32.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.41
    ACD/KOC (pH 5.5): 100.60
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.41
    ACD/KOC (pH 7.4): 100.59
    Polar Surface Area: 95 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 272.5±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-010  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  303.2
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.313E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -13.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2710
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2288  (months      )
   Biowin4 (Primary Survey Model) :   3.9260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5849
   Biowin6 (MITI Non-Linear Model):   0.4010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6711
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.8998 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.425 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.3
      Log Koc:  2.197 

 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 = 0.550 (BCF = 3.545)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.126E+012  hours   (8.856E+010 days)
    Half-Life from Model Lake : 2.319E+013  hours   (9.661E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.03e-007       0.847        1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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