ChemSpider 2D Image | N,N-Dipropyl-2-methyl-3-nitrophenylethanamine | C15H24N2O2

N,N-Dipropyl-2-methyl-3-nitrophenylethanamine

  • Molecular FormulaC15H24N2O2
  • Average mass264.363 Da
  • Monoisotopic mass264.183777 Da
  • ChemSpider ID14916931

More details:

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

2-Methyl-3-nitro-N,N-dipropylbenzeneethanamine
91374-23-1 [RN]
Benzeneethanamine, 2-methyl-3-nitro-N,N-dipropyl- [ACD/Index Name]
N,N-Dipropyl-2-methyl-3-nitrophenylethanamine
N-[2-(2-Methyl-3-nitrophenyl)ethyl]-N-propyl-1-propanamin [German] [ACD/IUPAC Name]
N-[2-(2-Methyl-3-nitrophenyl)ethyl]-N-propyl-1-propanamine [ACD/IUPAC Name]
N-[2-(2-Méthyl-3-nitrophényl)éthyl]-N-propyl-1-propanamine [French] [ACD/IUPAC Name]
N-[2-(2-Methyl-3-nitrophenyl)ethyl]-N-propylpropan-1-amin
N-[2-(2-Methyl-3-nitrophenyl)ethyl]-N-propylpropan-1-amine
[2-(2-methyl-3-nitrophenyl)ethyl]dipropylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 373.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.9±24.6 °C
    Index of Refraction: 1.525
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.75
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 9.69
    ACD/KOC (pH 7.4): 51.58
    Polar Surface Area: 49 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 256.7±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-006  (Modified Grain method)
    Subcooled liquid VP: 8.57E-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):  15.91
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-008  atm-m3/mole
   Group Method:   8.29E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -5.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2207
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0409  (months      )
   Biowin4 (Primary Survey Model) :   2.9329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0885
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2619
 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):  0.0114 Pa (8.57E-005 mm Hg)
  Log Koa (Koawin est  ): 10.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  0.00248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00939 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7442 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.854E+004
      Log Koc:  4.456 

 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 = 2.645 (BCF = 441.7)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.148E+004  hours   (478.5 days)
    Half-Life from Model Lake : 1.254E+005  hours   (5226 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0559          2.5          1000       
   Water     11.8            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  8.02            1.3e+004     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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