ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thiourea | C22H23N3O5S

1-(1,3-Benzodioxol-5-ylmethyl)-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thiourea

  • Molecular FormulaC22H23N3O5S
  • Average mass441.500 Da
  • Monoisotopic mass441.135834 Da
  • ChemSpider ID2144022

More details:

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

1-(1,3-Benzodioxol-5-ylmethyl)-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thiourea [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-3-éthyl-1-[1-(4-méthoxyphényl)-2,5-dioxo-3-pyrrolidinyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-N-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
1-Benzo[1,3]dioxol-5-ylmethyl-3-ethyl-1-[1-(4-methoxy-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-thiourea
N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-N-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thiourea

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

MLS000577800 [DBID]
SMR000187185 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 674.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 362.0±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.71
ACD/KOC (pH 5.5): 261.28
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.72
ACD/KOC (pH 7.4): 261.29
Polar Surface Area: 112 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 312.4±5.0 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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-015  (Modified Grain method)
    Subcooled liquid VP: 3.43E-012 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):  706.7
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.697 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -11.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1847
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0938  (months      )
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0735
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9783
 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):  4.57E-010 Pa (3.43E-012 mm Hg)
  Log Koa (Koawin est  ): 11.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E+003 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 467.9171 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.458 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.09
      Log Koc:  1.344 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+010  hours   (7.344E+008 days)
    Half-Life from Model Lake : 1.923E+011  hours   (8.011E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0273          0.46         1000       
   Water     53.7            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 757 hr

Click to predict properties on the Chemicalize site


Advertisement