ChemSpider 2D Image | 1,3-Dibenzyl-2-(5-nitro-2-furyl)hexahydropyrimidine | C22H23N3O3

1,3-Dibenzyl-2-(5-nitro-2-furyl)hexahydropyrimidine

  • Molecular FormulaC22H23N3O3
  • Average mass377.436 Da
  • Monoisotopic mass377.173950 Da
  • ChemSpider ID540555

More details:

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

1,3-Dibenzyl-2-(5-nitro-2-furyl)hexahydropyrimidin [German] [ACD/IUPAC Name]
1,3-Dibenzyl-2-(5-nitro-2-furyl)hexahydropyrimidine [ACD/IUPAC Name]
1,3-Dibenzyl-2-(5-nitro-2-furyl)hexahydropyrimidine [French] [ACD/IUPAC Name]
1,3-Dibenzyl-2-(5-nitro-furan-2-yl)-hexahydro-pyrimidine
Pyrimidine, hexahydro-2-(5-nitro-2-furanyl)-1,3-bis(phenylmethyl)- [ACD/Index Name]
1,3-dibenzyl-2-(5-nitrofuran-2-yl)-1,3-diazinane
1,3-dibenzyl-2-(5-nitrofuran-2-yl)hexahydropyrimidine
2-[1,3-bisbenzyl(1,3-diazaperhydroin-2-yl)]-5-nitrofuran
MFCD02625793

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

A2492/0105979 [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: 481.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.9±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 182.70
ACD/KOC (pH 5.5): 1322.50
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.75
ACD/KOC (pH 7.4): 1807.83
Polar Surface Area: 65 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 304.0±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-010  (Modified Grain method)
    Subcooled liquid VP: 4.31E-008 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):  8.831
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -9.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1085
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7299  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6286  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7314
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5781
 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):  5.75E-006 Pa (4.31E-008 mm Hg)
  Log Koa (Koawin est  ): 13.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  6.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.6429 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.295 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.411E+006
      Log Koc:  6.533 

 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 = 2.273 (BCF = 187.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+008  hours   (6.829E+006 days)
    Half-Life from Model Lake : 1.788E+009  hours   (7.45E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000332        0.71         1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 7.72e+003 hr

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