ChemSpider 2D Image | 2-Nitroso-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid | C12H11N3O3

2-Nitroso-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid

  • Molecular FormulaC12H11N3O3
  • Average mass245.234 Da
  • Monoisotopic mass245.080048 Da
  • ChemSpider ID141834

More details:

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

1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-2-nitroso- [ACD/Index Name]
2-Nitroso-2,3,4,9-tetrahydro-1H-β-carbolin-3-carbonsäure [German] [ACD/IUPAC Name]
2-Nitroso-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid [ACD/IUPAC Name]
Acide 2-nitroso-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylique [French] [ACD/IUPAC Name]
1H-Pyrido(3,4-b)indole-3-carboxylic acid, 2,3,4,9-tetrahydro-2-nitroso-
24950-98-9 [RN]
2-NITROSO-1,2,3,4-TETRAHYDRO-SS-CARBOLINE-3-CARBOLINE-3-CARBOXYLIC ACID
2-Nitroso-1,2,3,4-tetrahydro-β-carboline-3-carboline-3-carboxylic acid
2-NITROSO-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
2-NITROSO-1H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 591.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.6±30.1 °C
Index of Refraction: 1.762
Molar Refractivity: 62.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 72.1±7.0 dyne/cm
Molar Volume: 152.3±7.0 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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-009  (Modified Grain method)
    Subcooled liquid VP: 3.04E-007 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):  8898
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14356 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 :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2337
   Biowin2 (Non-Linear Model)     :   0.0750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1069
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5515
 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):  4.05E-005 Pa (3.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.074 
       Octanol/air (Koa) model:  29.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.9988 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1783
      Log Koc:  3.251 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.654E+011  hours   (1.939E+010 days)
    Half-Life from Model Lake : 5.077E+012  hours   (2.116E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.25e-007       1.13         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

Click to predict properties on the Chemicalize site


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