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- 4 of 4 defined stereocentres

(3aR,8aR,10bR,10cR)-3a,8a-Dimethyldecahydro-1H,6H-5a,10a-diaza-3a,8a-diazoniapyrene

ChemSpider ID: 10230921
Molecular Formula: C₁₄H₂₈N₄
Monoisotopic mass: 252.230301 Da
Systematic name

(3aR,8aR,10bR,10cR)-3a,8a-Dimethyldecahydro-1H,6H-5a,10a-diaza-3a,8a-diazoniapyrene
SMILES and InChIs

SMILES:

C[N@@+]14CCCN3CC[N@@+]2(C)CCCN(CC1)[C@H]2[C@H]34 Copied

Std. InChI:

InChI=1S/C14H28N4/c1-17-9-3-5-15-8-12-18(2)10-4-6-16(7-11-17)14(18)13(15)17/h13-14H,3-12H2,1-2H3/q+2/t13-,14-,17-,18-/m1/s1 Copied

Std. InChIKey:

NMVDIXKQBLYNIZ-DTTOXWODSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.322	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.32	ACD/LogD (pH 7.4):	0.32
ACD/BCF (pH 5.5):	1.03	ACD/BCF (pH 7.4):	1.03
ACD/KOC (pH 5.5):	35.65	ACD/KOC (pH 7.4):	35.65
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	6.48 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -8.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.19E-011 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):  1e+006
       log Kow used: -8.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.307E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.66  (KowWin est)
  Log Kaw used:  -16.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2169
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1318  (months      )
   Biowin4 (Primary Survey Model) :   2.9076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0053
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0317
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 8.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  2.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 515.5928 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.936 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2954
      Log Koc:  3.470 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -8.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+015  hours   (7.54E+013 days)
    Half-Life from Model Lake : 1.974E+016  hours   (8.226E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.57e-007       0.498        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr