ChemSpider 2D Image | SRA880 | C26H32N4O4

SRA880

  • Molecular FormulaC26H32N4O4
  • Average mass464.557 Da
  • Monoisotopic mass464.242371 Da
  • ChemSpider ID4470870
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(3R,4aR,10aR)-6-Methoxy-1-methyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]chinolin-3-yl][4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[(3R,4aR,10aR)-6-Méthoxy-1-méthyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoléin-3-yl][4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[(3R,4aR,10aR)-6-Methoxy-1-methyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl][4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[(3R,4aR,10aR)-6-methoxy-1-methyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl][4-(4-nitrophenyl)piperazin-1-yl]methanone
Methanone, [4-(4-nitrophenyl)-1-piperazinyl][(3R,4aR,10aR)-1,2,3,4,4a,5,10,10a-octahydro-6-methoxy-1-methylbenzo[g]quinolin-3-yl]- [ACD/Index Name]
SRA880
((3R,4aR,10aR)-6-methoxy-1-methyl-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-3-yl)(4-(4-nitrophenyl)piperazin-1-yl)methanone
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
10.1016/j.bmcl.2007.04.078
nvp-sra880
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 684.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.6±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 129.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.86
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 25.37
ACD/KOC (pH 7.4): 134.82
Polar Surface Area: 82 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 375.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-010 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):  0.4599
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.227E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -17.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2622
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2313  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6386  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6027
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5900
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 20.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  9.31E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.0603 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.411 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    :  4.288E+005
      Log Koc:  5.632 

 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 = 2.030 (BCF = 107.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.511E+015  hours   (2.296E+014 days)
    Half-Life from Model Lake : 6.012E+016  hours   (2.505E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       5.94e-009       0.947        1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr




                    

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