ChemSpider 2D Image | 4-({[2-(Diethylamino)ethyl](methyl)amino}methyl)-2-methoxy-6-nitrophenol | C15H25N3O4

4-({[2-(Diethylamino)ethyl](methyl)amino}methyl)-2-methoxy-6-nitrophenol

  • Molecular FormulaC15H25N3O4
  • Average mass311.377 Da
  • Monoisotopic mass311.184509 Da
  • ChemSpider ID685824

More details:

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

4-({[2-(Diethylamino)ethyl](methyl)amino}methyl)-2-methoxy-6-nitrophenol [ACD/IUPAC Name]
4-({[2-(Diethylamino)ethyl](methyl)amino}methyl)-2-methoxy-6-nitrophenol [German] [ACD/IUPAC Name]
4-({[2-(Diéthylamino)éthyl](méthyl)amino}méthyl)-2-méthoxy-6-nitrophénol [French] [ACD/IUPAC Name]
Phenol, 4-[[[2-(diethylamino)ethyl]methylamino]methyl]-2-methoxy-6-nitro- [ACD/Index Name]
4-{[[2-(diethylamino)ethyl](methyl)amino]methyl}-2-methoxy-6-nitrophenol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 402.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 197.2±27.3 °C
Index of Refraction: 1.551
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.81
Polar Surface Area: 82 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 270.1±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-008  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  1516
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2146.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.189E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -10.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1315
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8301  (months      )
   Biowin4 (Primary Survey Model) :   2.8309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1520
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6815
 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):  8.79E-005 Pa (6.59E-007 mm Hg)
  Log Koa (Koawin est  ): 13.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  3.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.552 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.2099 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.395E+004
      Log Koc:  4.145 

 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 = 0.968 (BCF = 9.284)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.928E+009  hours   (1.637E+008 days)
    Half-Life from Model Lake : 4.285E+010  hours   (1.786E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       4.52e-006       1.39         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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