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Search term: WUPUZEMRHDROEO-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | PD 174265 | C17H15BrN4O

PD 174265

  • Molecular FormulaC17H15BrN4O
  • Average mass371.231 Da
  • Monoisotopic mass370.042908 Da
  • ChemSpider ID4547

More details:






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

N-{4-[(3-Bromophenyl)amino]-6-quinazolinyl}propanamide [ACD/IUPAC Name]
N-{4-[(3-Bromophényl)amino]-6-quinazolinyl}propanamide [French] [ACD/IUPAC Name]
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
N-{4-[(3-Bromphenyl)amino]-6-chinazolinyl}propanamid [German] [ACD/IUPAC Name]
PD 174265
Propanamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]- [ACD/Index Name]
216163-53-0 [RN]
4-[(3-Bromophenyl)amino]-6-propionylamidoquinazoline
4-aminoquinazoline, 2a
4-aminoquinazoline, 2a|PD-174265
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 574.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.4±28.7 °C
Index of Refraction: 1.727
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 276.63
ACD/KOC (pH 5.5): 1666.60
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 474.33
ACD/KOC (pH 7.4): 2857.65
Polar Surface Area: 67 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 241.8±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  2.101
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.975E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -14.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4369
   Biowin2 (Non-Linear Model)     :   0.0408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0536  (months      )
   Biowin4 (Primary Survey Model) :   3.2557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1410
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8266
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 18.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  1.45E+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 = 133.9950 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 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    :  1E+004
      Log Koc:  4.000 

 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 = 2.312 (BCF = 205.1)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.347E+013  hours   (1.395E+012 days)
    Half-Life from Model Lake : 3.652E+014  hours   (1.522E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       6.35e-008       1.92         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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