ChemSpider 2D Image | 4-(4-(4-(2-Pyrimidyl)-1-piperazinyl)butyl)-1,4-benzoxazepine-3,5(2H,4H)-dione | C21H25N5O3

4-(4-(4-(2-Pyrimidyl)-1-piperazinyl)butyl)-1,4-benzoxazepine-3,5(2H,4H)-dione

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID116104

More details:

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

1,4-Benzoxazepine-3,5(2H,4H)-dione, 4-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]- [ACD/Index Name]
4-(4-(4-(2-Pyrimidinyl)piperazin-1-yl)butyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione
4-(4-(4-(2-Pyrimidyl)-1-piperazinyl)butyl)-1,4-benzoxazepine-3,5(2H,4H)-dione
4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-1,4-benzoxazepin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-1,4-benzoxazepine-3,5(2H,4H)-dione [ACD/IUPAC Name]
4-{4-[4-(2-Pyrimidinyl)-1-pipérazinyl]butyl}-1,4-benzoxazépine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
1,4-Benzoxazepine-3,5(2H,4H)-dione, 4-(4-(4-(2-pyrimidyl)-1-piperazinyl)butyl)-
1,4-BENZOXAZEPINE-3,5(2H,4H)-DIONE,4-[4-[4-(2-PYRIMIDINYL)-1-PIPERAZINYL]BUTYL]-
131112-58-8 [RN]

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

Sun 8399 [DBID]
Sun-8399 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 634.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.6±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.53
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 66.19
Polar Surface Area: 79 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 314.9±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-014  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  149.3
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  792.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.875E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -12.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2807
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7575  (months      )
   Biowin4 (Primary Survey Model) :   2.7783  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0850
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2997
 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):  4.71E-009 Pa (3.53E-011 mm Hg)
  Log Koa (Koawin est  ): 14.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  637 
       Octanol/air (Koa) model:  42.4 
   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 = 183.1197 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1104
      Log Koc:  3.043 

 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 = 0.508 (BCF = 3.222)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.209E+011  hours   (9.205E+009 days)
    Half-Life from Model Lake :  2.41E+012  hours   (1.004E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00209         1.4          1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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