ChemSpider 2D Image | 1-(2,6-Dimethylphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea | C16H23N3OS

1-(2,6-Dimethylphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID1773235

More details:






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

1-(2,6-Dimethylphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2,6-Dimethylphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea [ACD/IUPAC Name]
1-(2,6-Diméthylphényl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2,6-dimethylphenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]- [ACD/Index Name]
1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
1-(2,6-Dimethyl-phenyl)-3-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-thiourea
1-[3-({[(2,6-dimethylphenyl)amino]thioxomethyl}amino)propyl]pyrrolidin-2-one
N-(2,6-dimethylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

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

A3324/0141179 [DBID]
MLS000374899 [DBID]
SMR000254253 [DBID]
ZINC03257169 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 473.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.4±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.56
ACD/KOC (pH 5.5): 188.02
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.55
ACD/KOC (pH 7.4): 188.01
Polar Surface Area: 76 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 257.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  74.96
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -11.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1318
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3717
   Biowin6 (MITI Non-Linear Model):   0.1755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6116
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 13.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.6159 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  831.2
      Log Koc:  2.920 

 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 = 1.268 (BCF = 18.53)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.814E+009  hours   (2.422E+008 days)
    Half-Life from Model Lake : 6.342E+010  hours   (2.643E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       9.06e-006       1.55         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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