ChemSpider 2D Image | 2,2-Dimethyl-N-{[2-(1-pyrrolidinyl)phenyl]carbamothioyl}propanamide | C16H23N3OS

2,2-Dimethyl-N-{[2-(1-pyrrolidinyl)phenyl]carbamothioyl}propanamide

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID777312

More details:

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

2,2-Dimethyl-N-{[2-(1-pyrrolidinyl)phenyl]carbamothioyl}propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-{[2-(1-pyrrolidinyl)phenyl]carbamothioyl}propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-{[2-(1-pyrrolidinyl)phényl]carbamothioyl}propanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[[[2-(1-pyrrolidinyl)phenyl]amino]thioxomethyl]- [ACD/Index Name]
1-(2,2-Dimethyl-propionyl)-3-(2-pyrrolidin-1-yl-phenyl)-thiourea
2,2-dimethyl-N-({[2-(1-pyrrolidinyl)phenyl]amino}carbonothioyl)propanamide
2,2-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
2,2-dimethyl-N-{[2-(pyrrolidin-1-yl)phenyl]carbamothioyl}propanamide
532422-88-1 [RN]

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

ZINC00463758 [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: 1.619
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 10.31
    ACD/KOC (pH 5.5): 116.44
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.43
    ACD/KOC (pH 7.4): 558.36
    Polar Surface Area: 76 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 256.9±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  4.567
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.156E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6332
   Biowin2 (Non-Linear Model)     :   0.5270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9488  (months      )
   Biowin4 (Primary Survey Model) :   3.3765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8092
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  7.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.5755 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  866.7
      Log Koc:  2.938 

 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 = 2.364 (BCF = 231)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+008  hours   (5.225E+006 days)
    Half-Life from Model Lake : 1.368E+009  hours   (5.7E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000306        1.15         1000       
   Water     8.56            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.45            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement