Found 988 results

Search term: MF = 'C_{20}H_{15}N_{5}O_{3}'
ChemSpider 2D Image | 6-Methyl-2-{(2Z)-2-[(5-nitro-2-furyl)methylene]hydrazino}-4-phenylquinazoline | C20H15N5O3

6-Methyl-2-{(2Z)-2-[(5-nitro-2-furyl)methylene]hydrazino}-4-phenylquinazoline

  • Molecular FormulaC20H15N5O3
  • Average mass373.365 Da
  • Monoisotopic mass373.117493 Da
  • ChemSpider ID4504009

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxaldehyde, 5-nitro-, 2-(6-methyl-4-phenyl-2-quinazolinyl)hydrazone [ACD/Index Name]
6-Methyl-2-{(2Z)-2-[(5-nitro-2-furyl)methylen]hydrazino}-4-phenylchinazolin [German] [ACD/IUPAC Name]
6-Methyl-2-{(2Z)-2-[(5-nitro-2-furyl)methylene]hydrazino}-4-phenylquinazoline [ACD/IUPAC Name]
6-Méthyl-2-{(2Z)-2-[(5-nitro-2-furyl)méthylène]hydrazino}-4-phénylquinazoline [French] [ACD/IUPAC Name]
(Z)-6-methyl-2-(2-((5-nitrofuran-2-yl)methylene)hydrazinyl)-4-phenylquinazoline
5-nitro-2-furaldehyde (6-methyl-4-phenyl-2-quinazolinyl)hydrazone
6-METHYL-2-[(Z)-2-[(5-NITROFURAN-2-YL)METHYLIDENE]HYDRAZIN-1-YL]-4-PHENYLQUINAZOLINE

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

BIM-0041967.P001 [DBID]
ZINC05007028 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 592.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 312.0±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 103.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 54.18
ACD/KOC (pH 5.5): 247.07
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 849.12
ACD/KOC (pH 7.4): 3871.93
Polar Surface Area: 109 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 270.2±7.0 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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  0.9902
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.470E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -8.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4475
   Biowin2 (Non-Linear Model)     :   0.0812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1516  (months      )
   Biowin4 (Primary Survey Model) :   3.1370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4723
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4528
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 12.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3347 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.806E+006
      Log Koc:  6.257 

 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 = 2.243 (BCF = 175.1)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.402E+007  hours   (1.834E+006 days)
    Half-Life from Model Lake : 4.802E+008  hours   (2.001E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0544          6.21         1000       
   Water     10.4            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  2               1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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