ChemSpider 2D Image | N,N-DIMETHYL-4-NITROANILINE | C8H10N2O2

N,N-DIMETHYL-4-NITROANILINE

  • Molecular FormulaC8H10N2O2
  • Average mass166.177 Da
  • Monoisotopic mass166.074234 Da
  • ChemSpider ID7210

More details:

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

100-23-2 [RN]
Benzenamine, N,N-dimethyl-4-nitro- [ACD/Index Name]
N,N-Dimethyl-4-nitroanilin [German] [ACD/IUPAC Name]
N,N-DIMETHYL-4-NITROANILINE [ACD/IUPAC Name]
N,N-Diméthyl-4-nitroaniline [French] [ACD/IUPAC Name]
P-NITRO-N,N-DIMETHYLANILINE
"N,N-DIMETHYL-4-NITROANILINE"
"P-NITRO-N,N-DIMETHYLANILINE"
[100-23-2] [RN]
1-(Dimethylamino)-4-nitrobenzene
More...

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

AI3-08886 [DBID]
NSC 9815 [DBID]
NSC9815 [DBID]
ZINC03852228 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 287.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 127.7±22.6 °C
Index of Refraction: 1.592
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.24
ACD/KOC (pH 5.5): 463.59
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.24
ACD/KOC (pH 7.4): 463.60
Polar Surface Area: 49 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 139.3±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  9.621e+004
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.369E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -14.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4627
   Biowin2 (Non-Linear Model)     :   0.1696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1544
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2173
 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):  2.15E-006 Pa (1.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  39.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5975 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  380.7
      Log Koc:  2.581 

 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: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.097E+012  hours   (3.374E+011 days)
    Half-Life from Model Lake : 8.833E+013  hours   (3.68E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.98e-008       3.15         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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