1,3-Dimethyl-10-(1-methyl-1H-indol-3-yl)-5-(3-nitrophenyl)-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione

Molecular FormulaC₂₆H₂₃N₅O₅
Average mass485.491 Da
Monoisotopic mass485.169922 Da
ChemSpider ID4055178

More details:

Names and Synonyms

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

1,3-Dimethyl-10-(1-methyl-1H-indol-3-yl)-5-(3-nitrophenyl)-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazin-2,4(3H)-dion [German] [ACD/IUPAC Name]

1,3-Dimethyl-10-(1-methyl-1H-indol-3-yl)-5-(3-nitrophenyl)-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione [ACD/IUPAC Name]

1,3-Diméthyl-10-(1-méthyl-1H-indol-3-yl)-5-(3-nitrophényl)-1,7,8,10-tétrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione [French] [ACD/IUPAC Name]

2H-Pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione, 1,7,8,10-tetrahydro-1,3-dimethyl-10-(1-methyl-1H-indol-3-yl)-5-(3-nitrophenyl)- [ACD/Index Name]

1,3-dimethyl-10-(1-methylindol-3-yl)-5-(3-nitrophenyl)-8,10-dihydro-7H-pyrimido[1,2]pyrrolo[4,5-a][1,4]oxazine-2,4-dione

902329-47-9 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.5±0.1 g/cm³
Boiling Point:	719.6±70.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	105.1±3.0 kJ/mol
Flash Point:	389.0±35.7 °C
Index of Refraction:	1.736
Molar Refractivity:	131.1±0.5 cm³
#H bond acceptors:	10
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	1

ACD/LogP:	4.46
ACD/LogD (pH 5.5):	4.30
ACD/BCF (pH 5.5):	1082.65
ACD/KOC (pH 5.5):	5172.33
ACD/LogD (pH 7.4):	4.30
ACD/BCF (pH 7.4):	1082.65
ACD/KOC (pH 7.4):	5172.33
Polar Surface Area:	106 Å²
Polarizability:	52.0±0.5 10^-24cm³
Surface Tension:	62.9±7.0 dyne/cm
Molar Volume:	326.5±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-018  (Modified Grain method)
    Subcooled liquid VP: 1.7E-014 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):  0.2262
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.062E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -17.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1360
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9480  (months      )
   Biowin4 (Primary Survey Model) :   3.0292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8135
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9398
 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):  2.27E-012 Pa (1.7E-014 mm Hg)
  Log Koa (Koawin est  ): 21.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+006 
       Octanol/air (Koa) model:  8E+008 
   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 = 383.9495 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.058 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.935E+004
      Log Koc:  4.773 

 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 = 2.188 (BCF = 154.2)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+016  hours   (1.274E+015 days)
    Half-Life from Model Lake : 3.335E+017  hours   (1.39E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       2.76e-005       0.669        1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

1,3-Dimethyl-10-(1-methyl-1H-indol-3-yl)-5-(3-nitrophenyl)-1,7,8,10-tetrahydro-2H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]oxazine-2,4(3H)-dione

More details:

Search ChemSpider:

Search Google: