ChemSpider 2D Image | Milnacipran | C15H22N2O

Milnacipran

  • Molecular FormulaC15H22N2O
  • Average mass246.348 Da
  • Monoisotopic mass246.173218 Da
  • ChemSpider ID9797657

More details:

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

(±)-[1R(S),2S(R)]-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide
(±)-cis-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide
1-Phenyl-1-(diethylaminocarbonyl)-2-(aminomethyl)cyclopropane
2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropancarboxamid [German] [ACD/IUPAC Name]
2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide [ACD/IUPAC Name]
2-(Aminométhyl)-N,N-diéthyl-1-phénylcyclopropanecarboxamide [French] [ACD/IUPAC Name]
92623-85-3 [RN]
Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl- [ACD/Index Name]
Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, cis-(±)-
DEXTROMILNACIPRAN
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 393.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.5±22.1 °C
Index of Refraction: 1.554
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 228.6±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-006  (Modified Grain method)
    Subcooled liquid VP: 4.43E-005 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):  579
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2621.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -10.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9384
   Biowin2 (Non-Linear Model)     :   0.9673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4291
   Biowin6 (MITI Non-Linear Model):   0.1750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3094
 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):  0.00591 Pa (4.43E-005 mm Hg)
  Log Koa (Koawin est  ): 12.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000508 
       Octanol/air (Koa) model:  0.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.018 
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2917 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.165E+004
      Log Koc:  4.066 

 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 = 0.771 (BCF = 5.901)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+009  hours   (4.704E+007 days)
    Half-Life from Model Lake : 1.232E+010  hours   (5.132E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       8.25e-006       4.33         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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