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Search term: MF = 'C_{10}H_{8}N_{2}O_{3}'
ChemSpider 2D Image | 2-Methyl-5-nitro-1H-indole-3-carbaldehyde | C10H8N2O3

2-Methyl-5-nitro-1H-indole-3-carbaldehyde

  • Molecular FormulaC10H8N2O3
  • Average mass204.182 Da
  • Monoisotopic mass204.053497 Da
  • ChemSpider ID529700

More details:

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

1H-Indole-3-carboxaldehyde, 2-methyl-5-nitro- [ACD/Index Name]
2-Methyl-5-nitro-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Methyl-5-nitro-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
2-Méthyl-5-nitro-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
3558-17-6 [RN]
[3558-17-6] [RN]
1H-Indole-3-carboxaldehyde,2-methyl-5-nitro-
2-Methyl-5-nitro-1H-indole-3-carboxaldehyde
2-methyl-5-nitroindole-3-carbaldehyde
2-Methyl-5-nitroindole-3-carboxaldehyde
More...

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

A0318/0014585 [DBID]
AG-205/33136002 [DBID]
CCRIS 4693 [DBID]
MFCD00216481 [DBID]
ZINC00058616 [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: 439.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.8±27.3 °C
Index of Refraction: 1.732
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.71
ACD/KOC (pH 5.5): 511.40
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.71
ACD/KOC (pH 7.4): 511.40
Polar Surface Area: 79 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 141.7±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  253.8
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-012  atm-m3/mole
   Group Method:   1.20E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.980E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -9.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3946
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0865
 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):  0.00387 Pa (2.9E-005 mm Hg)
  Log Koa (Koawin est  ): 11.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000776 
       Octanol/air (Koa) model:  0.0863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0273 
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7800 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.9
      Log Koc:  2.583 

 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 = 0.945 (BCF = 8.82)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.972E+006  hours   (2.905E+005 days)
    Half-Life from Model Lake : 7.606E+007  hours   (3.169E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.00113         8.92         1000       
   Water     20.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.0952          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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