ChemSpider 2D Image | 5-Nitro-2-propoxyaniline | C9H12N2O3

5-Nitro-2-propoxyaniline

  • Molecular FormulaC9H12N2O3
  • Average mass196.203 Da
  • Monoisotopic mass196.084793 Da
  • ChemSpider ID10647

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

1-Propoxy-2-amino-4-nitrobenzol [German]
209-049-4 [EINECS]
2-Amino-4-nitro-1-propoxybenzene
553-79-7 [RN]
5-Nitro-2-propoxyanilin [German] [ACD/IUPAC Name]
5-Nitro-2-propoxyaniline [ACD/IUPAC Name]
5-Nitro-2-propoxyaniline [French] [ACD/IUPAC Name]
Benzenamine, 5-nitro-2-propoxy- [ACD/Index Name]
(5-nitro-2-propoxy-phenyl)amine
1-n-Propoxy-2-amino-4-nitrobenzene
More...

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

P 4000 [DBID]
BRN 2098543 [DBID]
N7010_SIGMA [DBID]
NSC 108776 [DBID]
NSC108776 [DBID]
P-4000 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 367.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.8±22.3 °C
Index of Refraction: 1.574
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 26.98
ACD/KOC (pH 5.5): 367.99
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.01
ACD/KOC (pH 7.4): 368.39
Polar Surface Area: 81 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 160.6±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000224  (Modified Grain method)
    MP  (exp database):  49 deg C
    Subcooled liquid VP: 0.000371 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):  313.2
       log Kow used: 2.53 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  136 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.17 mg/L
    Wat Sol (Exper. database match) =  136.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-010  atm-m3/mole
   Group Method:   2.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -7.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2473
   Biowin2 (Non-Linear Model)     :   0.1251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1023
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2083
 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):  0.0495 Pa (0.000371 mm Hg)
  Log Koa (Koawin est  ): 10.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  0.0026 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00219 
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5802 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.7
      Log Koc:  2.106 

 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 = 1.252 (BCF = 17.85)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.919E+004  hours   (1216 days)
    Half-Life from Model Lake : 3.185E+005  hours   (1.327E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.164           13.8         1000       
   Water     17.7            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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