ChemSpider 2D Image | Terminaline | C23H41NO2

Terminaline

  • Molecular FormulaC23H41NO2
  • Average mass363.577 Da
  • Monoisotopic mass363.313721 Da
  • ChemSpider ID154583

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,4α,5α,20S)-20-(Dimethylamino)pregnan-3,4-diol [German] [ACD/IUPAC Name]
(3β,4α,5α,20S)-20-(Dimethylamino)pregnane-3,4-diol [ACD/IUPAC Name]
(3β,4α,5α,20S)-20-(Diméthylamino)prégnane-3,4-diol [French] [ACD/IUPAC Name]
15112-49-9 [RN]
Pregnane-3,4-diol, 20-(dimethylamino)-, (3β,4α,5α,20S)- [ACD/Index Name]
Terminaline [Wiki]
(20S)-20-(Dimethylamino)-5α-pregnane-3β,4α-diol
Pregnane-3,4-diol,20-(dimethylamino)-, (3b,4a,5a,20S)-

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

C10825 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 451.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.9±6.0 kJ/mol
Flash Point: 187.9±19.0 °C
Index of Refraction: 1.535
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.21
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 4.78
ACD/KOC (pH 7.4): 26.15
Polar Surface Area: 44 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 344.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 5.66E-009 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):  19.07
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  808.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -7.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3188
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0366  (months      )
   Biowin4 (Primary Survey Model) :   2.9872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1995
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8894
 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):  7.55E-007 Pa (5.66E-009 mm Hg)
  Log Koa (Koawin est  ): 11.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.7864 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4990
      Log Koc:  3.698 

 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 = 2.399 (BCF = 250.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.095E+006  hours   (8.727E+004 days)
    Half-Life from Model Lake : 2.285E+007  hours   (9.521E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.0418          1.86         1000       
   Water     12.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  4.01            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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