ChemSpider 2D Image | 1,3-Dibenzyl-2-(3-methoxy-4-prop-2-ynyloxy-phenyl)-hexahydro-pyrimidine | C28H30N2O2

1,3-Dibenzyl-2-(3-methoxy-4-prop-2-ynyloxy-phenyl)-hexahydro-pyrimidine

  • Molecular FormulaC28H30N2O2
  • Average mass426.550 Da
  • Monoisotopic mass426.230713 Da
  • ChemSpider ID2195643

More details:

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

1,3-Dibenzyl-2-(3-methoxy-4-prop-2-ynyloxy-phenyl)-hexahydro-pyrimidine
1,3-Dibenzyl-2-[3-methoxy-4-(2-propin-1-yloxy)phenyl]hexahydropyrimidin [German] [ACD/IUPAC Name]
1,3-Dibenzyl-2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]hexahydropyrimidine [ACD/IUPAC Name]
1,3-Dibenzyl-2-[3-méthoxy-4-(2-propyn-1-yloxy)phényl]hexahydropyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, hexahydro-2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]-1,3-bis(phenylmethyl)- [ACD/Index Name]
1,3-DIBENZYL-2-(3-METHOXY-4-PROP-2-YNOXYPHENYL)-1,3-DIAZINANE
1,3-dibenzyl-2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-1,3-diazinane
1,3-dibenzyl-2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]hexahydropyrimidine
4-[1,3-bisbenzyl(1,3-diazaperhydroin-2-yl)]-2-methoxy-1-prop-2-ynyloxybenzene
pyrimidine, hexahydro-2-[3-methoxy-4-(2-propynyloxy)phenyl]-1,3-bis(phenylmethyl)-

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

BAS 04849989 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 142.7±27.3 °C
Index of Refraction: 1.605
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 513.73
ACD/KOC (pH 5.5): 2314.21
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1305.21
ACD/KOC (pH 7.4): 5879.66
Polar Surface Area: 25 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 374.1±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-011  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  2.89
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.768E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.6458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6747  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2414
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1570
 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):  5.85E-007 Pa (4.39E-009 mm Hg)
  Log Koa (Koawin est  ): 14.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.2919 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.908 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  9.598E+006
      Log Koc:  6.982 

 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 = 2.787 (BCF = 612.7)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.957E+008  hours   (3.732E+007 days)
    Half-Life from Model Lake : 9.771E+009  hours   (4.071E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000586        0.63         1000       
   Water     3.75            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.13            3.89e+004    0          
     Persistence Time: 8.03e+003 hr

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