ChemSpider 2D Image | 3-Methoxy-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1,2-b]isoquinoline | C17H19NO

3-Methoxy-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1,2-b]isoquinoline

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID90398

More details:

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

3-Methoxy-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1,2-b]isochinolin [German] [ACD/IUPAC Name]
3-Méthoxy-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1,2-b]isoquinoléine [French] [ACD/IUPAC Name]
3-Methoxy-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1,2-b]isoquinoline [ACD/IUPAC Name]
87476-50-4 [RN]
Benzo[f]pyrrolo[1,2-b]isoquinoline, 7,9,10,11,11a,12-hexahydro-3-methoxy- [ACD/Index Name]
3-Methoxy-7,9,10,11,11a,12-hexahydrobenzo(f)pyrolo(1,2-b)isoquinoline
82589-57-9 [RN]
Benzo(f)pyrrolo(1,2-b)isoquinoline, 7,9,10,11,11a,12-hexahydro-3-methoxy-
BENZO[F]PYRROLO[1,2-B]ISOQUINOLINE,7,9,10,11,11A,12-HEXAHYDRO-3-METHOXY-

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

BRN 4481761 [DBID]
NSC 321154 [DBID]
NSC321154 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 408.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 120.1±28.3 °C
Index of Refraction: 1.653
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 8.38
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 71.58
ACD/KOC (pH 7.4): 382.29
Polar Surface Area: 12 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 213.6±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-006  (Modified Grain method)
    Subcooled liquid VP: 9.73E-005 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):  54.1
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.410E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5536
   Biowin2 (Non-Linear Model)     :   0.3628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2174
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1343
 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):  0.013 Pa (9.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.0061 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00828 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.328 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2277 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    90.824997 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.169 Min
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.296E+004
      Log Koc:  4.361 

 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 = 2.573 (BCF = 374.2)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.325E+004  hours   (2219 days)
    Half-Life from Model Lake : 5.811E+005  hours   (2.421E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00959         0.244        1000       
   Water     15.9            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  6.73            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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