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Search term: MF = 'C_{14}H_{12}N_{4}'
ChemSpider 2D Image | N-(4-Quinazolinyl)-1,3-benzenediamine | C14H12N4

N-(4-Quinazolinyl)-1,3-benzenediamine

  • Molecular FormulaC14H12N4
  • Average mass236.272 Da
  • Monoisotopic mass236.106201 Da
  • ChemSpider ID603974

More details:

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

1,3-Benzenediamine, N1-4-quinazolinyl- [ACD/Index Name]
N-(4-Chinazolinyl)-1,3-benzoldiamin [German] [ACD/IUPAC Name]
N-(4-Quinazolinyl)-1,3-benzenediamine [ACD/IUPAC Name]
N-(4-Quinazolinyl)-1,3-benzènediamine [French] [ACD/IUPAC Name]
N-(quinazolin-4-yl)benzene-1,3-diamine
(3-aminophenyl)4-quinazolinylamine
1-N-(quinazolin-4-yl)benzene-1,3-diamine
3-N-quinazolin-4-ylbenzene-1,3-diamine
93533-57-4 [RN]
MFCD02223564 [MDL number]
More...

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

BAS 01292606 [DBID]
ChemDiv3_003098 [DBID]
ZINC00064952 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 445.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.4±24.6 °C
Index of Refraction: 1.767
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 14.01
ACD/KOC (pH 5.5): 168.81
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.74
ACD/KOC (pH 7.4): 491.02
Polar Surface Area: 64 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 178.3±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-008  (Modified Grain method)
    Subcooled liquid VP: 3.26E-006 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):  600.1
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6300 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.865E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1676
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2322
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5784
 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):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 14.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  27.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.3246 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.983 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3755
      Log Koc:  3.575 

 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 = 0.807 (BCF = 6.408)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.592E+010  hours   (1.913E+009 days)
    Half-Life from Model Lake : 5.009E+011  hours   (2.087E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.53e-007       0.733        1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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