ChemSpider 2D Image | (4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis(4-hydroxybutyl)-1,3-diazepan-2-one | C27H38N2O5

(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis(4-hydroxybutyl)-1,3-diazepan-2-one

  • Molecular FormulaC27H38N2O5
  • Average mass470.601 Da
  • Monoisotopic mass470.278076 Da
  • ChemSpider ID2278607

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis(4-hydroxybutyl)-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis(4-hydroxybutyl)-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis(4-hydroxybutyl)-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(4-hydroxybutyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis-(4-hydroxy-butyl)-[1,3]diazepan-2-one
152928-74-0 [RN]
2H-1,3-DIAZEPIN-2-ONE,HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS(4-HYDROXYBUTYL)-4,7-BIS(PHENYLMETHYL)-, [4R-(4A,5A,6B,7B)]- (9CI)
DMPC Cyclic Urea 67

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

AIDS210444 [DBID]
AIDS-210444 [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: 680.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.4±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 132.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.58
ACD/KOC (pH 5.5): 518.85
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.58
ACD/KOC (pH 7.4): 518.85
Polar Surface Area: 104 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 389.6±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-020  (Modified Grain method)
    Subcooled liquid VP: 2.04E-017 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):  12.8
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.724E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -16.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5239
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3725
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9713
 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):  2.72E-015 Pa (2.04E-017 mm Hg)
  Log Koa (Koawin est  ): 18.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+009 
       Octanol/air (Koa) model:  1.51E+006 
   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 =  82.2744 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 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    :  9.377E+004
      Log Koc:  4.972 

 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 = 0.395 (BCF = 2.483)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+015  hours   (7.142E+013 days)
    Half-Life from Model Lake :  1.87E+016  hours   (7.791E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.108           3.12         1000       
   Water     23.5            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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