ChemSpider 2D Image | MFCD00115392 | C19H19N3

MFCD00115392

  • Molecular FormulaC19H19N3
  • Average mass289.374 Da
  • Monoisotopic mass289.157898 Da
  • ChemSpider ID225113

More details:

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

(4-(2,3-DIHYDRO-1H-PERIMIDIN-2-YL)-PHENYL)-DIMETHYL-AMINE
[4-(2,3-Dihydro-1H-perimidin-2-yl)-phenyl]-dimethyl-amine
4-(2,3-Dihydro-1H-perimidin-2-yl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1H-perimidin-2-yl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(2,3-Dihydro-1H-périmidin-2-yl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(2,3-dihydro-1H-perimidin-2-yl)-N,N-dimethyl- [ACD/Index Name]
MFCD00115392
[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]-dimethyl-amine
2-(p-dimethylaminophenyl)-2,3-dihydroperimidine
4-{2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl}-N,N-dimethylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00922280 [DBID]
Maybridge1_000339 [DBID]
NCIOpen2_004516 [DBID]
NSC83714 [DBID]
ZINC00066987 [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: 541.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 337.2±24.8 °C
    Index of Refraction: 1.673
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 152.63
    ACD/KOC (pH 5.5): 1180.89
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.75
    ACD/KOC (pH 7.4): 1530.05
    Polar Surface Area: 27 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 246.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-009  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  2.795
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -8.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0630
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0350  (months      )
   Biowin4 (Primary Survey Model) :   2.9255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4757
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8748
 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):  6.47E-005 Pa (4.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0464 
       Octanol/air (Koa) model:  0.154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 570.3202 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.503 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+005
      Log Koc:  5.050 

 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 = 1.639 (BCF = 43.58)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.332E+007  hours   (9.719E+005 days)
    Half-Life from Model Lake : 2.545E+008  hours   (1.06E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000681        0.45         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.297           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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