ChemSpider 2D Image | 20-(Dimethylamino)-20-methylpregnan-3-yl N,N-dimethylglycinate | C28H50N2O2

20-(Dimethylamino)-20-methylpregnan-3-yl N,N-dimethylglycinate

  • Molecular FormulaC28H50N2O2
  • Average mass446.709 Da
  • Monoisotopic mass446.387238 Da
  • ChemSpider ID370947

More details:

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

20-(Dimethylamino)-20-methylpregnan-3-yl N,N-dimethylglycinate [ACD/IUPAC Name]
20-(Dimethylamino)-20-methylpregnan-3-yl-N,N-dimethylglycinat [German] [ACD/IUPAC Name]
Glycine, N,N-dimethyl-, 20-(dimethylamino)-20-methylpregnan-3-yl ester [ACD/Index Name]
N,N-Diméthylglycinate de 20-(diméthylamino)-20-méthylprégnan-3-yle [French] [ACD/IUPAC Name]

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

NSC109511 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 497.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.6±21.8 °C
Index of Refraction: 1.528
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 5.99
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 134.48
ACD/KOC (pH 7.4): 240.39
Polar Surface Area: 33 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 432.3±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-009  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  0.1698
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6117 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 :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2533
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2062  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3959  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0650
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5985
 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):  5.88E-005 Pa (4.41E-007 mm Hg)
  Log Koa (Koawin est  ): 12.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  0.318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.2683 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.071E+006
      Log Koc:  6.487 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.432E-001  L/mol-sec
  Kb Half-Life at pH 8:      56.025  days   
  Kb Half-Life at pH 7:       1.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.783 (BCF = 6065)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.9E+004  hours   (4125 days)
    Half-Life from Model Lake :  1.08E+006  hours   (4.501E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.00685         1.49         1000       
   Water     1.85            4.32e+003    1000       
   Soil      53.2            8.64e+003    1000       
   Sediment  45              3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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