ChemSpider 2D Image | lophophorine | C13H17NO3

lophophorine

  • Molecular FormulaC13H17NO3
  • Average mass235.279 Da
  • Monoisotopic mass235.120850 Da
  • ChemSpider ID26651

More details:

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

1,3-Dioxolo[4,5-h]isoquinoline, 6,7,8,9-tetrahydro-4-methoxy-8,9-dimethyl- [ACD/Index Name]
4-Methoxy-8,9-dimethyl-6,7,8,9-tetrahydro[1,3]dioxolo[4,5-h]isochinolin [German] [ACD/IUPAC Name]
4-Méthoxy-8,9-diméthyl-6,7,8,9-tétrahydro[1,3]dioxolo[4,5-h]isoquinoléine [French] [ACD/IUPAC Name]
4-Methoxy-8,9-dimethyl-6,7,8,9-tetrahydro[1,3]dioxolo[4,5-h]isoquinoline [ACD/IUPAC Name]
lophophorine
1,3-Dioxolo(4,5-h)isoquinoline, 6,7,8,9-tetrahydro-4-methoxy-8,9-dimethyl-
4-27-00-06400 [Beilstein]
4-methoxy-8,9-dimethyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline
6,7,8,9-Tetrahydro-4-methoxy-8,9-dimethyl-1,3-dioxolo(4,5-h)isoquinoline
6-methoxy-1,2-dimethyl-7,8-methylenedioxy-1,2,3,4-tetrahydroisoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0087283 [DBID]
C09573 [DBID]
UYZ46JKJ8V [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1874 (estimated with error: 89) NIST Spectra mainlib_379126

    • Retention Index (Normal Alkane):

      1850 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 17627780; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1840.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 17627780; Active phase: SE-30; Substrate: Gas Chrom P and Chromosorb W; Data type: Normal alkane RI; Authors: Lundstrom, J.; Agurell, S., Gas chromatography of peyote alkaloids. A new peyote alkaloid, J. Chromatogr., 36, 1968, 105-108.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 314.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 92.6±25.1 °C
Index of Refraction: 1.547
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 6.71
ACD/KOC (pH 7.4): 94.49
Polar Surface Area: 31 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 202.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000381 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):  2048
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.377E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1752  (months      )
   Biowin4 (Primary Survey Model) :   3.3831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4965
   Biowin6 (MITI Non-Linear Model):   0.4136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3676
 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):  0.0508 Pa (0.000381 mm Hg)
  Log Koa (Koawin est  ): 10.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-005 
       Octanol/air (Koa) model:  0.0152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00213 
       Mackay model           :  0.0047 
       Octanol/air (Koa) model:  0.548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.3243 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.643 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2163
      Log Koc:  3.335 

 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 = 1.240 (BCF = 17.37)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.856E+006  hours   (2.856E+005 days)
    Half-Life from Model Lake : 7.479E+007  hours   (3.116E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000733        0.855        1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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