Found 1194 results

Search term: MF = 'C_{21}H_{18}BrN_{3}O_{2}'
ChemSpider 2D Image | 8-(4-Bromophenyl)-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine | C21H18BrN3O2

8-(4-Bromophenyl)-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine

  • Molecular FormulaC21H18BrN3O2
  • Average mass424.290 Da
  • Monoisotopic mass423.058228 Da
  • ChemSpider ID912433

More details:

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

2H-Pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine, 8-(4-bromophenyl)-1,4-dihydro-2,2,5-trimethyl- [ACD/Index Name]
8-(4-Bromophenyl)-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine [ACD/IUPAC Name]
8-(4-Bromophényl)-2,2,5-triméthyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
8-(4-Bromphenyl)-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
317842-92-5 [RN]
8-(4-bromophenyl)-2,2,5-trimethyl-1,2-dihydro-4H-pyrano[4'',3''-4',5']pyridino[2',3'-3,2]furano[4,5-d]pyrimidine
8-(4-bromophenyl)-2,2,5-trimethyl-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidine

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

ChemDiv1_023989 [DBID]
EU-0008636 [DBID]
ZINC00755370 [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: 568.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 297.7±28.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1295.49
    ACD/KOC (pH 5.5): 5881.31
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1295.53
    ACD/KOC (pH 7.4): 5881.52
    Polar Surface Area: 61 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 294.2±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-011  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  0.007445
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -11.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0094
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4827  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1806
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0735
 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):  6.64E-007 Pa (4.98E-009 mm Hg)
  Log Koa (Koawin est  ): 16.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52 
       Octanol/air (Koa) model:  7.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5579 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.853E+005
      Log Koc:  5.268 

 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 = 3.225 (BCF = 1678)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.215E+010  hours   (5.06E+008 days)
    Half-Life from Model Lake : 1.325E+011  hours   (5.52E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       3.71e-005       15.5         1000       
   Water     2.73            4.32e+003    1000       
   Soil      80.8            8.64e+003    1000       
   Sediment  16.5            3.89e+004    0          
     Persistence Time: 9.74e+003 hr

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