ChemSpider 2D Image | U-54494A | C18H24Cl2N2O

U-54494A

  • Molecular FormulaC18H24Cl2N2O
  • Average mass355.302 Da
  • Monoisotopic mass354.126556 Da
  • ChemSpider ID108839

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3,4-Dichlor-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]benzamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]benzamide [ACD/IUPAC Name]
3,4-Dichloro-N-méthyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]benzamide [French] [ACD/IUPAC Name]
92953-41-8 [RN]
Benzamide, 3,4-dichloro-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]- [ACD/Index Name]
I3NE36R0XJ
U-54494A
UNII:I3NE36R0XJ
103926-82-5 [RN]
3,4-dichloro-n-methyl-n-[(1r,2r)-2-(pyrrolidin-1-yl)cyclohexyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U 54494 [DBID]
U-54494 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.5±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: 1.594
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.85
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 7.81
ACD/KOC (pH 7.4): 47.24
Polar Surface Area: 24 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 282.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-008  (Modified Grain method)
    Subcooled liquid VP: 7.9E-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):  1.25
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.732E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -9.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2184
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6918  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0830
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8583
 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):  0.000105 Pa (7.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  28.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.3885 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1976
      Log Koc:  3.296 

 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 = 2.603 (BCF = 400.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.685E+008  hours   (1.119E+007 days)
    Half-Life from Model Lake : 2.929E+009  hours   (1.221E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       1.6e-005        1.8          1000       
   Water     3.78            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.36e+003 hr

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