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ChemSpider 2D Image | N,4-Dimethylaniline | C8H11N

N,4-Dimethylaniline

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID11665

More details:

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

210-769-6 [EINECS]
623-08-5 [RN]
Benzenamine, N,4-dimethyl- [ACD/Index Name]
N,4-Dimethylanilin [German] [ACD/IUPAC Name]
N,4-Dimethylaniline [ACD/IUPAC Name]
N,4-Diméthylaniline [French] [ACD/IUPAC Name]
N,4-dimethyl-benzenamine
N-Methyl-p-toluidine
p-Toluidine, N-methyl-
"N,4-DIMETHYLANILINE"
More...

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

MFCD00025628 [DBID]
R9R0B2849P [DBID]
494208_ALDRICH [DBID]
CCRIS 4693 [DBID]
FEMA No. 2532 [DBID]
UNII:R9R0B2849P [DBID]
UNII-R9R0B2849P [DBID]
ZINC02034345 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 210.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 72.1±14.2 °C
Index of Refraction: 1.564
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 15.21
ACD/KOC (pH 5.5): 214.93
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.67
ACD/KOC (pH 7.4): 334.52
Polar Surface Area: 12 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 125.2±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
    Log Kow (Exper. database match) =  2.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.218  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  210 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1449
       log Kow used: 2.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3480.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.399E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (exp database)
  Log Kaw used:  -3.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5108
   Biowin2 (Non-Linear Model)     :   0.4895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2687
   Biowin6 (MITI Non-Linear Model):   0.1991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2748
 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):  26.8 Pa (0.201 mm Hg)
  Log Koa (Koawin est  ): 5.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  1.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-006 
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6934 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.3
      Log Koc:  2.022 

 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 = 0.956 (BCF = 9.026)
       log Kow used: 2.15 (expkow database)

 Volatilization from Water:
    Henry LC:  4.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      140.9  hours   (5.872 days)
    Half-Life from Model Lake :       1630  hours   (67.91 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           4.78         1000       
   Water     28.3            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 819 hr

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