ChemSpider 2D Image | (3beta,5alpha,17alpha,20R)-N~3~,N~20~,N~20~-Trimethylpregn-14-ene-3,20-diamine | C24H42N2

(3β,5α,17α,20R)-N3,N20,N20-Trimethylpregn-14-ene-3,20-diamine

  • Molecular FormulaC24H42N2
  • Average mass358.604 Da
  • Monoisotopic mass358.334808 Da
  • ChemSpider ID8219535

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3β,5α,17α,20R)-N3,N20,N20-Trimethylpregn-14-en-3,20-diamin [German] [ACD/IUPAC Name]
(3β,5α,17α,20R)-N3,N20,N20-Trimethylpregn-14-ene-3,20-diamine [ACD/IUPAC Name]
(3β,5α,17α,20R)-N3,N20,N20-Triméthylprégn-14-ène-3,20-diamine [French] [ACD/IUPAC Name]
Pregn-14-ene-3,20-diamine, N3,N20,N20-trimethyl-, (3β,5α,17α,20R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 441.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 111.8±19.7 °C
Index of Refraction: 1.537
Molar Refractivity: 112.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.98
Polar Surface Area: 15 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 358.9±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-007  (Modified Grain method)
    Subcooled liquid VP: 9.19E-006 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):  1.057
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.366E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -5.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1575
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7521  (months      )
   Biowin4 (Primary Survey Model) :   2.7787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0930
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2096
 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):  0.00123 Pa (9.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.0217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0812 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.7759 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.304 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.067E+005
      Log Koc:  5.849 

 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 = 3.559 (BCF = 3623)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+004  hours   (493.6 days)
    Half-Life from Model Lake : 1.294E+005  hours   (5392 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.011           0.71         1000       
   Water     5.21            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  47.3            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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