InChI=1/C21H34N4/c1-13(24-22)17-6-7-18-16-5-4-14-12-15(25-23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11,22-23H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2143215
Empirical Formula:	C₂₁H₃₄N₄
Molecular Weight:	342.5215
Nominal Mass:	342 Da
Average Mass:	342.5215 Da
Monoisotopic Mass:	342.278347 Da

Systematic Name:

3,20-bis(hydrazono)pregn-4-ene

SMILES:

N(N)=C4\C=C2/C(C1CCC3(C(C1CC2)CCC3C(=NN)C)C)(C)CC4 Copy

InChI:

InChI=1/C21H34N4/c1-13(24-22)17-6-7-18-16-5-4-14-12-15(25-23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11,22-23H2,1-3H3 Copy

InChIKey:

WVLSVRGWXOQKDI-UHFFFAOYAB

Std. InChI:

InChI=1S/C21H34N4/c1-13(24-22)17-6-7-18-16-5-4-14-12-15(25-23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11,22-23H2,1-3H3 Copy

Std. InChIKey:

WVLSVRGWXOQKDI-UHFFFAOYSA-N

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.82	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	4
#Freely Rotating Bonds:	3	Polar Surface Area:	31.2 Å²
Index of Refraction:	1.666	Molar Refractivity:	99.57 cm³
Molar Volume:	267.6 cm³	Polarizability:	39.47 10^-24cm³
Surface Tension:	48.7 dyne/cm	Density:	1.27 g/cm³
Flash Point:	262.9 °C	Enthalpy of Vaporization:	78.2 kJ/mol
Boiling Point:	511.1 °C at 760 mmHg	Vapour Pressure:	1.46E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.1116
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -6.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2166
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0180  (months      )
   Biowin4 (Primary Survey Model) :   3.0467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0434
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9469
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.2657 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.175 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.33E+006
      Log Koc:  6.970 

 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 = 3.618 (BCF = 4152)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.272E+004  hours   (3447 days)
    Half-Life from Model Lake : 9.025E+005  hours   (3.761E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.021           2.14         1000       
   Water     4.38            1.44e+003    1000       
   Soil      49.6            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 3.47e+003 hr

SimBioSys LASSO