Found 2715 results

Search term: MF = 'C_{27}H_{36}N_{4}O_{3}'
ChemSpider 2D Image | 7-Nitro-3-{(E)-[2-(2,2,3-trimethyl-3-cyclopenten-1-yl)ethylidene]amino}-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-2,3-dihydro-4(1H)-quinazolinone | C27H36N4O3

7-Nitro-3-{(E)-[2-(2,2,3-trimethyl-3-cyclopenten-1-yl)ethylidene]amino}-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC27H36N4O3
  • Average mass464.600 Da
  • Monoisotopic mass464.278748 Da
  • ChemSpider ID7874870

  • Double-bond stereo - Double-bond stereo

More details:

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

4(1H)-Quinazolinone, 2,3-dihydro-7-nitro-3-[[(1E)-2-(2,2,3-trimethyl-3-cyclopenten-1-yl)ethylidene]amino]-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]- [ACD/Index Name]
7-Nitro-3-{(E)-[2-(2,2,3-trimethyl-3-cyclopenten-1-yl)ethyliden]amino}-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
7-Nitro-3-{(E)-[2-(2,2,3-trimethyl-3-cyclopenten-1-yl)ethylidene]amino}-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
7-Nitro-3-{(E)-[2-(2,2,3-triméthyl-3-cyclopentén-1-yl)éthylidène]amino}-2-[(2,2,3-triméthyl-3-cyclopentén-1-yl)méthyl]-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-[(1E)-3-(2,2,3-trimethylcyclopent-3-enyl)-1-azaprop-1-enyl]-7-nitro-2-[(2,2,3-trimethylcyclopent-3-enyl)methyl]-1,2,3-trihydroquinazolin-4-one
484049-64-1 [RN]
7-nitro-3-[(E)-2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylideneamino]-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,2-dihydroquinazolin-4-one
7-nitro-3-{[(1E)-2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]amino}-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-2,3-dihydroquinazolin-4(1H)-one
7-nitro-3-{[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]amino}-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-2,3-dihydroquinazolin-4(1H)-one
KPUWTCIJZQUNEE-CCVNUDIWSA-N

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

A2523/0107239 [DBID]
AG-205/40649596 [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: 588.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.9±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 133.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.20
    ACD/LogD (pH 5.5): 6.23
    ACD/BCF (pH 5.5): 31997.00
    ACD/KOC (pH 5.5): 58389.86
    ACD/LogD (pH 7.4): 6.23
    ACD/BCF (pH 7.4): 31998.13
    ACD/KOC (pH 7.4): 58391.91
    Polar Surface Area: 91 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 381.1±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-013  (Modified Grain method)
    Subcooled liquid VP: 8.41E-011 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):  7.458e-005
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3803
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4437  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6538  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7157
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4706
 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):  1.12E-008 Pa (8.41E-011 mm Hg)
  Log Koa (Koawin est  ): 16.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  268 
       Octanol/air (Koa) model:  3.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.4284 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.068 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.71E+006
      Log Koc:  6.233 

 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 = 3.462 (BCF = 2900)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.764E+006  hours   (3.652E+005 days)
    Half-Life from Model Lake : 9.561E+007  hours   (3.984E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00257         0.592        1000       
   Water     0.756           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.5            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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