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Search term: MF = 'C_{9}H_{9}N_{3}O_{3}'
ChemSpider 2D Image | 2-(2-HYDROXYETHYLAMINO)-5-NITROBENZONITRILE | C9H9N3O3

2-(2-HYDROXYETHYLAMINO)-5-NITROBENZONITRILE

  • Molecular FormulaC9H9N3O3
  • Average mass207.186 Da
  • Monoisotopic mass207.064392 Da
  • ChemSpider ID522149

More details:

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

2-(2-HYDROXYETHYLAMINO)-5-NITROBENZONITRILE
2-[(2-Hydroxyethyl)amino]-5-nitrobenzonitril [German] [ACD/IUPAC Name]
2-[(2-Hydroxyethyl)amino]-5-nitrobenzonitrile [ACD/IUPAC Name]
2-[(2-Hydroxyéthyl)amino]-5-nitrobenzonitrile [French] [ACD/IUPAC Name]
63989-40-2 [RN]
Benzonitrile, 2-[(2-hydroxyethyl)amino]-5-nitro- [ACD/Index Name]
[63989-40-2] [RN]
2-((2-Hydroxyethyl)amino)-5-nitrobenzonitrile
2-[(2-hydroxyethyl)amino]-5-nitrobenzenecarbonitrile
N-(2-Hydroxyethyl)-2-cyano-4-nitroaniline
More...

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

MFCD00051934 [DBID]
ZINC04774468 [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: 442.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 221.5±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 51.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.73
ACD/KOC (pH 5.5): 89.31
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.73
ACD/KOC (pH 7.4): 89.31
Polar Surface Area: 102 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 150.0±5.0 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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-008  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  2309
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6698.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.317E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -12.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5758
   Biowin2 (Non-Linear Model)     :   0.8042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1067
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2427
 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):  0.000113 Pa (8.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.489 
       Mackay model           :  0.679 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7863 E-12 cm3/molecule-sec
      Half-Life =     0.678 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.470 (BCF = 0.3386)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+011  hours   (4.537E+009 days)
    Half-Life from Model Lake : 1.188E+012  hours   (4.949E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.08e-007       16.3         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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