ChemSpider 2D Image | 2-Methyl-4-[(pyrrolidine-1-carbonyl)-amino]-N-Methylpyrrolidine | C12H15ClN2O3S

2-Methyl-4-[(pyrrolidine-1-carbonyl)-amino]-N-Methylpyrrolidine

  • Molecular FormulaC12H15ClN2O3S
  • Average mass302.777 Da
  • Monoisotopic mass302.049194 Da
  • ChemSpider ID2040810

More details:

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

2-Methyl-4-[(1-pyrrolidinylcarbonyl)amino]benzenesulfonyl chloride [ACD/IUPAC Name]
2-Methyl-4-[(1-pyrrolidinylcarbonyl)amino]benzolsulfonylchlorid [German] [ACD/IUPAC Name]
2-Methyl-4-[(pyrrolidin-1-ylcarbonyl)amino]benzenesulfonyl chloride
2-Methyl-4-[(pyrrolidine-1-carbonyl)-amino]-N-Methylpyrrolidine
678185-68-7 [RN]
Benzenesulfonyl chloride, 2-methyl-4-[(1-pyrrolidinylcarbonyl)amino]- [ACD/Index Name]
Chlorure de 2-méthyl-4-[(1-pyrrolidinylcarbonyl)amino]benzènesulfonyle [French] [ACD/IUPAC Name]
2-METHYL-4-(PYRROLIDINE-1-CARBONYLAMINO)BENZENESULFONYL CHLORIDE
2-Methyl-4-(tetrahydro-pyran-4-yl)-pyridine1-oxide
2-Methyl-4-[(pyrrolidine-1-carbonyl)-amino]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.4±0.1 g/cm3
Boiling Point: 499.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.24
ACD/KOC (pH 5.5): 370.63
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.23
ACD/KOC (pH 7.4): 370.42
Polar Surface Area: 75 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 211.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-009  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  7.435
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1732.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.3288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0436
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3020
 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):  4.32E-005 Pa (3.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0694 
       Octanol/air (Koa) model:  25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.715 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7826 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312.9
      Log Koc:  2.495 

 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 = 2.187 (BCF = 153.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.546E+008  hours   (3.144E+007 days)
    Half-Life from Model Lake : 8.233E+009  hours   (3.43E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       4.46e-005       7.83         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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