ChemSpider 2D Image | 1-[3-({4-nitro-3-methylphenoxy}methyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid | C27H25N3O6

1-[3-({4-nitro-3-methylphenoxy}methyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid

  • Molecular FormulaC27H25N3O6
  • Average mass487.504 Da
  • Monoisotopic mass487.174347 Da
  • ChemSpider ID3057221

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

1-[3-({4-nitro-3-methylphenoxy}methyl)-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid
1-{4-Methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl}-2,3,4,9-tetrahydro-1H-β-carbolin-3-carbonsäure [German] [ACD/IUPAC Name]
1-{4-Methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl}-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]- [ACD/Index Name]
Acide 1-{4-méthoxy-3-[(3-méthyl-4-nitrophénoxy)méthyl]phényl}-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylique [French] [ACD/IUPAC Name]
(1S,3S)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
1-[4-Methoxy-3-(3-methyl-4-nitro-phenoxymethyl)-phenyl]-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid
1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
1-{4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl}-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3357/0142502 [DBID]
EU-0048977 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 748.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.5±3.0 kJ/mol
    Flash Point: 406.3±32.9 °C
    Index of Refraction: 1.671
    Molar Refractivity: 133.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 3.17
    ACD/KOC (pH 5.5): 15.47
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 3.15
    ACD/KOC (pH 7.4): 15.39
    Polar Surface Area: 129 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 358.0±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-018  (Modified Grain method)
    Subcooled liquid VP: 2.17E-014 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):  0.007303
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00064746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.857E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -19.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8101
   Biowin2 (Non-Linear Model)     :   0.7273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0753  (months      )
   Biowin4 (Primary Survey Model) :   3.4820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3056
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1201
 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):  2.89E-012 Pa (2.17E-014 mm Hg)
  Log Koa (Koawin est  ): 22.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+006 
       Octanol/air (Koa) model:  4.37E+009 
   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 = 344.5605 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.351 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    :  8.539E+005
      Log Koc:  5.931 

 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: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.182E+017  hours   (3.409E+016 days)
    Half-Life from Model Lake : 8.926E+018  hours   (3.719E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       9.73e-007       0.745        1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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