ChemSpider 2D Image | N-Cyclopropyl-3-(1-pyrrolidinylcarbonyl)-1-piperidinecarbothioamide | C14H23N3OS

N-Cyclopropyl-3-(1-pyrrolidinylcarbonyl)-1-piperidinecarbothioamide

  • Molecular FormulaC14H23N3OS
  • Average mass281.417 Da
  • Monoisotopic mass281.156189 Da
  • ChemSpider ID2256324

More details:

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

1-Piperidinecarbothioamide, N-cyclopropyl-3-(1-pyrrolidinylcarbonyl)- [ACD/Index Name]
N-Cyclopropyl-3-(1-pyrrolidinylcarbonyl)-1-piperidincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-3-(1-pyrrolidinylcarbonyl)-1-piperidinecarbothioamide [ACD/IUPAC Name]
N-Cyclopropyl-3-(1-pyrrolidinylcarbonyl)-1-pipéridinecarbothioamide [French] [ACD/IUPAC Name]
1-[(cyclopropylamino)thioxomethyl](3-piperidyl) pyrrolidinyl ketone
N-cyclopropyl-3-(pyrrolidin-1-ylcarbonyl)piperidine-1-carbothioamide
N-CYCLOPROPYL-3-(PYRROLIDINE-1-CARBONYL)PIPERIDINE-1-CARBOTHIOAMIDE
pyrrolidine, 1-[[1-[(cyclopropylamino)thioxomethyl]-3-piperidinyl]carbonyl]-

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

A3874/0164608 [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: 446.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.0±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.66
ACD/KOC (pH 5.5): 120.38
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.66
ACD/KOC (pH 7.4): 120.38
Polar Surface Area: 68 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 227.4±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 5.14E-006 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):  875.4
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  825.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.445E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -10.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0339
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8526  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3503
   Biowin6 (MITI Non-Linear Model):   0.1518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4209
 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):  0.000685 Pa (5.14E-006 mm Hg)
  Log Koa (Koawin est  ): 11.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00438 
       Octanol/air (Koa) model:  0.233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0951 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.7
      Log Koc:  2.305 

 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 = 0.431 (BCF = 2.698)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+009  hours   (5.371E+007 days)
    Half-Life from Model Lake : 1.406E+010  hours   (5.859E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.06e-005       1.25         1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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