ChemSpider 2D Image | Cyprodenate | C13H25NO2

Cyprodenate

  • Molecular FormulaC13H25NO2
  • Average mass227.343 Da
  • Monoisotopic mass227.188522 Da
  • ChemSpider ID64892

More details:






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

15585-86-1 [RN]
2-(Dimethylamino)ethyl 3-cyclohexylpropanoate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl cyclohexanepropionate
2-(Dimethylamino)ethyl-3-cyclohexylpropanoat [German] [ACD/IUPAC Name]
239-644-4 [EINECS]
3-Cyclohexylpropanoate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
Actebral [Trade name]
Ciprodenato [Spanish] [INN]
Cyclohexanepropanoic Acid 2-(Dimethylamino)ethyl Ester
Cyclohexanepropanoic acid, 2-(dimethylamino)ethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LB 125 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 306.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 101.7±11.3 °C
Index of Refraction: 1.465
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.73
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 41.77
ACD/KOC (pH 7.4): 276.23
Polar Surface Area: 30 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 237.3±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00222  (Modified Grain method)
    Subcooled liquid VP: 0.00375 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):  466.1
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1488.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-007  atm-m3/mole
   Group Method:   8.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -4.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6082
   Biowin2 (Non-Linear Model)     :   0.8371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6042
   Biowin6 (MITI Non-Linear Model):   0.5936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6827
 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):  0.5 Pa (0.00375 mm Hg)
  Log Koa (Koawin est  ): 8.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-006 
       Octanol/air (Koa) model:  3.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.00048 
       Octanol/air (Koa) model:  0.0027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4962 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1063
      Log Koc:  3.026 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.304E-002  L/mol-sec
  Kb Half-Life at pH 8:      96.601  days   
  Kb Half-Life at pH 7:       2.645  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.858 (BCF = 72.11)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9943  hours   (414.3 days)
    Half-Life from Model Lake : 1.086E+005  hours   (4525 days)

 Removal In Wastewater Treatment:
    Total removal:               9.55  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.103           2.75         1000       
   Water     17.5            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.831           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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