ChemSpider 2D Image | QNZ | C22H20N4O

QNZ

  • Molecular FormulaC22H20N4O
  • Average mass356.420 Da
  • Monoisotopic mass356.163696 Da
  • ChemSpider ID444801

More details:






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

4,6-quinazolinediamine, N4-[2-(4-phenoxyphenyl)ethyl]- [ACD/Index Name]
4-N-[2-(4-phenoxyphenyl)ethyl]quinazoline-4,6-diamine
545380-34-5 [RN]
6-Amino-4-(4-phenoxyphenylethylamino)quinazoline
EVP4593
MFCD06411436 [MDL number]
N4-[2-(4-Phenoxyphenyl)ethyl]-4,6-chinazolindiamin [German] [ACD/IUPAC Name]
N4-[2-(4-Phenoxyphenyl)ethyl]-4,6-quinazolinediamine [ACD/IUPAC Name]
N4-[2-(4-Phénoxyphényl)éthyl]-4,6-quinazolinediamine [French] [ACD/IUPAC Name]
N4-[2-(4-Phenoxyphenyl)ethyl]quinazoline-4,6-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS181298 [DBID]
AIDS-181298 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 602.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 317.9±31.5 °C
Index of Refraction: 1.714
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 123.40
ACD/KOC (pH 5.5): 576.90
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1052.98
ACD/KOC (pH 7.4): 4922.93
Polar Surface Area: 73 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 279.5±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3.31E-009 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):  0.2529
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.894E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -14.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4250
   Biowin2 (Non-Linear Model)     :   0.2241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0306  (months      )
   Biowin4 (Primary Survey Model) :   3.1302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3678
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6597
 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):  4.41E-007 Pa (3.31E-009 mm Hg)
  Log Koa (Koawin est  ): 19.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8 
       Octanol/air (Koa) model:  4.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6232 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.915E+005
      Log Koc:  5.950 

 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 = 3.222 (BCF = 1669)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.04E+012  hours   (2.517E+011 days)
    Half-Life from Model Lake : 6.589E+013  hours   (2.746E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       2.82e-007       1.88         1000       
   Water     5.8             1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.62e+003 hr




                    

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