ChemSpider 2D Image | SDZ SER-082 | C15H20N2

SDZ SER-082

  • Molecular FormulaC15H20N2
  • Average mass228.333 Da
  • Monoisotopic mass228.162643 Da
  • ChemSpider ID8035107
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(7aS,11aR)-10-Methyl-4,5,7a,8,9,10,11,11a-octahydro-7H-indolo[1,7-bc][2,6]naphthyridin [German] [ACD/IUPAC Name]
(7aS,11aR)-10-Methyl-4,5,7a,8,9,10,11,11a-octahydro-7H-indolo[1,7-bc][2,6]naphthyridine [ACD/IUPAC Name]
(7aS,11aR)-10-Méthyl-4,5,7a,8,9,10,11,11a-octahydro-7H-indolo[1,7-bc][2,6]naphtyridine [French] [ACD/IUPAC Name]
141474-54-6 [RN]
7H-Indolo[1,7-bc][2,6]naphthyridine, 4,5,7a,8,9,10,11,11a-octahydro-10-methyl-, (7aS,11aR)- [ACD/Index Name]
rel-(7aR,11aS)-4,5,7a,8,9,10,11,11a-Octahydro-10-methyl-7H-indolo[1,7-bc][2,6]naphthyridine
SDZ SER-082 [Wiki]
(6aS,10aR)-9-Methyl-4,5,6a,7,8,9,10,10a-octahydro-6H-5a,9-diaza-acephenanthrylene
141474-59-1 [RN]
BRD-K31339597-001-01-7
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 345.3±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 151.8±15.4 °C
Index of Refraction: 1.638
Molar Refractivity: 70.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.49
Polar Surface Area: 6 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 194.8±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00045 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):  1065
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -6.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3377
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0353  (months      )
   Biowin4 (Primary Survey Model) :   2.8052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0661
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4433
 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):  0.06 Pa (0.00045 mm Hg)
  Log Koa (Koawin est  ): 9.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-005 
       Octanol/air (Koa) model:  0.000458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0018 
       Mackay model           :  0.00398 
       Octanol/air (Koa) model:  0.0354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.8481 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.460 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4496
      Log Koc:  3.653 

 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 = 1.530 (BCF = 33.86)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.507E+004  hours   (3545 days)
    Half-Life from Model Lake : 9.282E+005  hours   (3.867E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.93  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.0176          0.815        1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.299           1.3e+004     0          
     Persistence Time: 1.73e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement