ChemSpider 2D Image | U-50488 | C19H26Cl2N2O

U-50488

  • Molecular FormulaC19H26Cl2N2O
  • Average mass369.328 Da
  • Monoisotopic mass368.142212 Da
  • ChemSpider ID2300345

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-(3,4-Dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]acetamide [ACD/IUPAC Name]
2-(3,4-Dichlorophényl)-N-méthyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]acétamide [French] [ACD/IUPAC Name]
2-(3,4-Dichlorphenyl)-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]acetamid [German] [ACD/IUPAC Name]
67198-13-4 [RN]
Benzeneacetamide, 3,4-dichloro-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]- [ACD/Index Name]
rel-3,4-Dichloro-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]benzeneacetamide
U50488
2-(3,4-dichlorophenyl)-N-methyl-N-((1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl)acetamide
2-(3,4-dichloro-phenyl)-N-methyl-N-((1R,2R)-2-pyrrolidin-1-yl-cyclohexyl)-acetamide
2-(3,4-dichlorophenyl)-N-methyl-N-(2-(pyrrolidin-1-yl)cyclohexyl)acetamide
More...

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

U-50488 [DBID] [Wiki]
Lopac-U-110 [DBID]
Lopac-U-111 [DBID]
NCGC00016071-01 [DBID]
NCGC00016071-02 [DBID]
U 50488 [DBID]
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1<stereo>R</stereo>,2<stereo>R</stereo>)-<eleme nt>N</element>-methyl-2-(pyrrolidin-1-yl)cyclohexanamine ChEBI CHEBI:73358
      A monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanam ine ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73358, CHEBI:73358

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

Density: 1.2±0.1 g/cm3
Boiling Point: 496.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.1±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.00
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 15.30
ACD/KOC (pH 7.4): 83.20
Polar Surface Area: 24 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 298.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-009  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  0.3884
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.472E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -10.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2664
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1804
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9800
 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):  5.43E-005 Pa (4.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0553 
       Octanol/air (Koa) model:  217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.7190 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8739
      Log Koc:  3.941 

 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 = 2.984 (BCF = 962.8)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.738E+008  hours   (2.807E+007 days)
    Half-Life from Model Lake :  7.35E+009  hours   (3.063E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       9.53e-006       1.79         1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.56            3.89e+004    0          
     Persistence Time: 8.99e+003 hr

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