ChemSpider 2D Image | (4R,5S,6S,7R)-1,3-Diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one | C25H30N2O3

(4R,5S,6S,7R)-1,3-Diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

  • Molecular FormulaC25H30N2O3
  • Average mass406.517 Da
  • Monoisotopic mass406.225647 Da
  • ChemSpider ID393590

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S,7R)-1,3-Diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-1,3-Diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-1,3-Diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
[4-R-(4-α,6-β,7-β]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-1,3-di-2-propen-1-yl-, (4R,5S,6S,7R)- [ACD/Index Name]
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-1,3-di-2-propenyl-, (4R,5S,6S,7R)-
(4R-(4α,5α,6β,7β))-1,3-Diallyl-5,6-dihydroxy-4,7-dibenzyl-1,3-diazepin-2-one
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one
[4R-(4α,5α,6β,7β)]-1,3-Diallyl-5,6-dihydroxy-4,7-dibenzyl-1,3-diazepin-2-one
153223-14-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

216 [DBID]
AIDS004346 [DBID]
AIDS-004346 [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: 572.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.0±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 477.44
ACD/KOC (pH 5.5): 2878.57
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 477.44
ACD/KOC (pH 7.4): 2878.57
Polar Surface Area: 64 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 351.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-015  (Modified Grain method)
    Subcooled liquid VP: 5.05E-013 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):  1.202
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.835E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -14.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2370
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0185
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1087
 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):  6.73E-011 Pa (5.05E-013 mm Hg)
  Log Koa (Koawin est  ): 18.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+004 
       Octanol/air (Koa) model:  3.01E+005 
   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 = 119.1390 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   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    :  8103
      Log Koc:  3.909 

 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 = 2.334 (BCF = 216)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.784E+012  hours   (2.827E+011 days)
    Half-Life from Model Lake : 7.401E+013  hours   (3.084E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00342         1.81         1000       
   Water     11.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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