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ChemSpider 2D Image | 2-Chloro-1-[(2S)-2-pyrrolidinyl]ethanone | C6H10ClNO

2-Chloro-1-[(2S)-2-pyrrolidinyl]ethanone

  • Molecular FormulaC6H10ClNO
  • Average mass147.603 Da
  • Monoisotopic mass147.045090 Da
  • ChemSpider ID165849
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-Chlor-1-[(2S)-2-pyrrolidinyl]ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-[(2S)-2-pyrrolidinyl]ethanone [ACD/IUPAC Name]
2-Chloro-1-[(2S)-2-pyrrolidinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-(2-pyrrolidinyl)-, (S)-
Ethanone, 2-chloro-1-[(2S)-2-pyrrolidinyl]- [ACD/Index Name]
(S)-2-chloro-1-(pyrrolidin-2-yl)ethanone
2-CHLORO-1-[(2S)-PYRROLIDIN-2-YL]ETHAN-1-ONE
2-CHLORO-1-[(2S)-PYRROLIDIN-2-YL]ETHANONE
38491-75-7 [RN]
Ethanone, 2-chloro-1-(2-pyrrolidinyl)-, (S)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 227.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 91.3±24.6 °C
Index of Refraction: 1.475
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.16
Polar Surface Area: 29 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 127.4±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0376  (Modified Grain method)
    Subcooled liquid VP: 0.0545 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):  2.572e+005
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7265
   Biowin2 (Non-Linear Model)     :   0.4297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5462
   Biowin6 (MITI Non-Linear Model):   0.3066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3122
 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):  7.27 Pa (0.0545 mm Hg)
  Log Koa (Koawin est  ): 6.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E-007 
       Octanol/air (Koa) model:  3.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-005 
       Mackay model           :  3.3E-005 
       Octanol/air (Koa) model:  2.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5278 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.32
      Log Koc:  1.436 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+004  hours   (485.1 days)
    Half-Life from Model Lake : 1.271E+005  hours   (5297 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       0.2             3.04         1000       
   Water     50.5            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 641 hr




                    

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