ChemSpider 2D Image | HC RED NO. 15 | C9H13N3O3

HC RED NO. 15

  • Molecular FormulaC9H13N3O3
  • Average mass211.218 Da
  • Monoisotopic mass211.095688 Da
  • ChemSpider ID14779502

More details:

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

1-Propanol, 3-[(4-amino-2-nitrophenyl)amino]- [ACD/Index Name]
3-[(4-Amino-2-nitrophenyl)amino]-1-propanol [ACD/IUPAC Name]
3-[(4-Amino-2-nitrophenyl)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[(4-Amino-2-nitrophényl)amino]-1-propanol [French] [ACD/IUPAC Name]
90648-73-0 [RN]
HC RED NO. 15
3-[(4-amino-2-nitrophenyl)amino]propan-1-ol
3-[(4-amino-2-nitro-phenyl)amino]propan-1-ol

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

92PUO7T9OF [DBID]
UNII:92PUO7T9OF [DBID]
UNII-92PUO7T9OF [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: 477.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.6±27.3 °C
Index of Refraction: 1.671
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 46.24
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 47.77
Polar Surface Area: 104 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 153.5±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-008  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  3.342e+004
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -12.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0332
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0852
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0092
 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):  6.91E-005 Pa (5.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  0.859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.611 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6679 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.52
      Log Koc:  1.371 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+011  hours   (4.313E+009 days)
    Half-Life from Model Lake : 1.129E+012  hours   (4.705E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.29e-007       8.11         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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