ChemSpider 2D Image | 2-NITRO-5-GLYCERYL METHYLANILINE | C10H14N2O5

2-NITRO-5-GLYCERYL METHYLANILINE

  • Molecular FormulaC10H14N2O5
  • Average mass242.229 Da
  • Monoisotopic mass242.090271 Da
  • ChemSpider ID10760394

More details:

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

N-Methyl-2-nitro-5-(2,3-dihydroxypropyloxy)aniline
1,2-Propanediol, 3-[3-(methylamino)-4-nitrophenoxy]- [ACD/Index Name]
279-383-3 [EINECS]
2-NITRO-5-GLYCERYL METHYLANILINE
3-[3-(Methylamino)-4-nitrophenoxy]-1,2-propandiol [German] [ACD/IUPAC Name]
3-[3-(Methylamino)-4-nitrophenoxy]-1,2-propanediol [ACD/IUPAC Name]
3-[3-(Méthylamino)-4-nitrophénoxy]-1,2-propanediol [French] [ACD/IUPAC Name]
3-[3-(Methylamino)-4-nitrophenoxy]propane-1,2-diol
80062-31-3 [RN]
(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

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

UNII:Y6YE3133F5 [DBID]
Y6YE3133F5 [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: 504.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 258.7±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 65.95
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 65.95
Polar Surface Area: 108 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 173.1±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-009  (Modified Grain method)
    Subcooled liquid VP: 8.67E-008 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):  4580
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -11.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5428
   Biowin2 (Non-Linear Model)     :   0.4103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2369
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3080
 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):  1.16E-005 Pa (8.67E-008 mm Hg)
  Log Koa (Koawin est  ): 12.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.927 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6437 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+010  hours   (7.548E+008 days)
    Half-Life from Model Lake : 1.976E+011  hours   (8.234E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.26e-006       3.14         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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