ChemSpider 2D Image | 4-Dimethylaminopyridine | C7H10N2

4-Dimethylaminopyridine

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID13646

More details:

Featured data source
The Merck Index Online

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

1122-58-3 [RN]
214-353-5 [EINECS]
3539759 [Beilstein]
4-(dimethylamino)pyridine
4-(N,N-dimethylamino)pyridine
4-dimethylamino pyridine
4-Dimethylaminopyridine [Wiki]
4-Pyridinamine, N,N-dimethyl- [ACD/Index Name]
5-22-09-00112 [Beilstein]
dimethylaminopyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006418 [DBID]
PFP1R6P0S8 [DBID]
UNII-PFP1R6P0S8 [DBID]
US9230000 [DBID]
107700_ALDRICH [DBID]
39405_FLUKA [DBID]
522805_ALDRICH [DBID]
522821_ALDRICH [DBID]
AR-360/40355729 [DBID]
BRN 0110354 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 194.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 71.7±19.8 °C
Index of Refraction: 1.554
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 16 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 120.6±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) =  0.98
    Log Kow (Exper. database match) =  1.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.127  (Modified Grain method)
    MP  (exp database):  112 deg C
    BP  (exp database):  162 @ 50 mm Hg deg C
    Subcooled liquid VP: 0.91 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):  7066
       log Kow used: 1.34 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.889E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (exp database)
  Log Kaw used:  -5.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3296
   Biowin2 (Non-Linear Model)     :   0.0700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2640
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1386
 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):  121 Pa (0.91 mm Hg)
  Log Koa (Koawin est  ): 6.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-008 
       Octanol/air (Koa) model:  1.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.93E-007 
       Mackay model           :  1.98E-006 
       Octanol/air (Koa) model:  9.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7075 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.08
      Log Koc:  1.887 

 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 = 0.332 (BCF = 2.147)
       log Kow used: 1.34 (expkow database)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5779  hours   (240.8 days)
    Half-Life from Model Lake : 6.314E+004  hours   (2631 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           3.53         1000       
   Water     43.1            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 690 hr

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