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ChemSpider 2D Image | 2-(2,4-Dinitro-phenylamino)-2-methyl-propan-1-ol | C10H13N3O5

2-(2,4-Dinitro-phenylamino)-2-methyl-propan-1-ol

  • Molecular FormulaC10H13N3O5
  • Average mass255.227 Da
  • Monoisotopic mass255.085526 Da
  • ChemSpider ID2351753

More details:






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

1-Propanol, 2-[(2,4-dinitrophenyl)amino]-2-methyl- [ACD/Index Name]
2-(2,4-Dinitro-phenylamino)-2-methyl-propan-1-ol
2-[(2,4-Dinitrophenyl)amino]-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-[(2,4-Dinitrophenyl)amino]-2-methyl-1-propanol [ACD/IUPAC Name]
2-[(2,4-Dinitrophényl)amino]-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-(2,4-dinitroanilino)-2-methylpropan-1-ol
2-[(2,4-dinitrophenyl)amino]-2-methylpropan-1-ol
329922-41-0 [RN]

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

A0528/0024469 [DBID]
BAS 00253652 [DBID]
MLS000568386 [DBID]
SMR000174163 [DBID]
ZINC04180034 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 441.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 220.7±27.3 °C
Index of Refraction: 1.635
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.30
ACD/KOC (pH 5.5): 473.04
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.30
ACD/KOC (pH 7.4): 473.04
Polar Surface Area: 124 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 179.6±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  731.4
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2331.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.775E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2430
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1089  (months      )
   Biowin4 (Primary Survey Model) :   3.1304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2764
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4908
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1617 E-12 cm3/molecule-sec
      Half-Life =     2.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.58
      Log Koc:  1.334 

 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 = -0.015 (BCF = 0.9661)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.667E+009  hours   (3.195E+008 days)
    Half-Life from Model Lake : 8.364E+010  hours   (3.485E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       5.63e-006       49.7         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr




                    

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