ChemSpider 2D Image | 1-(2-Nitrophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid | C18H15N3O4

1-(2-Nitrophenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid

  • Molecular FormulaC18H15N3O4
  • Average mass337.329 Da
  • Monoisotopic mass337.106262 Da
  • ChemSpider ID2106985

More details:

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

1-(2-Nitrophenyl)-2,3,4,9-tetrahydro-1H-β-carbolin-3-carbonsäure [German] [ACD/IUPAC Name]
1-(2-Nitrophenyl)-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-(2-nitrophenyl)- [ACD/Index Name]
Acide 1-(2-nitrophényl)-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylique [French] [ACD/IUPAC Name]
(1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
1-(2-nitrophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid
1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
1-(2-Nitro-phenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid
353263-78-2 [RN]
AC1MD0T0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00016297 [DBID]
ChemDiv1_000559 [DBID]
EU-0068112 [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: 604.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 319.5±31.5 °C
    Index of Refraction: 1.711
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.41
    ACD/LogD (pH 7.4): -0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.38
    Polar Surface Area: 111 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 70.9±3.0 dyne/cm
    Molar Volume: 233.0±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  7.26
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8469 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 :   5.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -15.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5631
   Biowin2 (Non-Linear Model)     :   0.1235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2518
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1734
 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):  1.8E-008 Pa (1.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  167 
       Octanol/air (Koa) model:  5.16E+003 
   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 = 299.9327 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.676 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    :  2.534E+004
      Log Koc:  4.404 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.117E+014  hours   (8.82E+012 days)
    Half-Life from Model Lake : 2.309E+015  hours   (9.622E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.16e-006       0.856        1000       
   Water     43.7            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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