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ChemSpider 2D Image | 1-(Diethylamino)-2-propanyl 1-hydroxy-1,1'-bi(cyclohexyl)-2-carboxylate | C20H37NO3

1-(Diethylamino)-2-propanyl 1-hydroxy-1,1'-bi(cyclohexyl)-2-carboxylate

  • Molecular FormulaC20H37NO3
  • Average mass339.513 Da
  • Monoisotopic mass339.277344 Da
  • ChemSpider ID10662430

More details:





Date of deprecation: 16:00, Nov 27, 2015
Reason for deprecation: Deprecate record: 3 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(1,1'-Bicyclohexyl)-2-carboxylic acid, 1-hydroxy-, 2-(diethylamino)-1-methylethyl ester
[1,1'-Bicyclohexyl]-2-carboxylic acid, 1-hydroxy-, 2-(diethylamino)-1-methylethyl ester [ACD/Index Name]
1-(Diethylamino)-2-propanyl 1-hydroxy-1,1'-bi(cyclohexyl)-2-carboxylate [ACD/IUPAC Name]
1-(Diethylamino)-2-propanyl-1-hydroxy-1,1'-bi(cyclohexyl)-2-carboxylat [German] [ACD/IUPAC Name]
1-Hydroxy[1,1'-bicyclohexyl]-2-carboxylic Acid 2-(Diethylamino)-1-methylethyl Ester
1-Hydroxy-1,1'-bi(cyclohexyl)-2-carboxylate de 1-(diéthylamino)-2-propanyle [French] [ACD/IUPAC Name]
21382-37-6 [RN]
1-(DIETHYLAMINO)PROPAN-2-YL(1S)-1-HYDROXY-1,1'-BI(CYCLOHEXYL)-2-CARBOXYLATE
rociverine [INN] [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 445.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±6.0 kJ/mol
Flash Point: 223.0±25.9 °C
Index of Refraction: 1.508
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 4.02
ACD/KOC (pH 7.4): 25.68
Polar Surface Area: 50 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 326.3±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    BP  (exp database):  149 @ 0.1 mm Hg deg C
    Subcooled liquid VP: 1.85E-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):  4.546
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.73 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 :   4.33E-011  atm-m3/mole
   Group Method:   2.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -8.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3709
   Biowin2 (Non-Linear Model)     :   0.1572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1222  (months      )
   Biowin4 (Primary Survey Model) :   3.1454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3298
   Biowin6 (MITI Non-Linear Model):   0.1040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7290
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1501 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3478
      Log Koc:  3.541 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.602E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.553  years  
  Kb Half-Life at pH 7:      25.532  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.092 (BCF = 1236)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.118E+008  hours   (1.716E+007 days)
    Half-Life from Model Lake : 4.492E+009  hours   (1.872E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       6.49e-005       2            1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr




                    

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