ChemSpider 2D Image | 1-[(3R)-1-Isobutyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea | C27H26N8O2

1-[(3R)-1-Isobutyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea

  • Molecular FormulaC27H26N8O2
  • Average mass494.548 Da
  • Monoisotopic mass494.217865 Da
  • ChemSpider ID8111122
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-[(3R)-1-Isobutyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-[(3R)-1-Isobutyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea [ACD/IUPAC Name]
1-[(3R)-1-Isobutyl-2-oxo-5-phényl-2,3-dihydro-1H-1,4-benzodiazépin-3-yl]-3-[3-(2H-tétrazol-5-yl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-(2,3-dihydro-1-(2-methylpropyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-(1H-tetrazol-5-yl)phenyl)-, (R)-
Urea, N-[(3R)-2,3-dihydro-1-(2-methylpropyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-[3-(2H-tetrazol-5-yl)phenyl]- [ACD/Index Name]
145878-31-5 [RN]

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

L 368935 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 140.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 17.81
ACD/KOC (pH 5.5): 124.22
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 3.06
ACD/KOC (pH 7.4): 21.31
Polar Surface Area: 128 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 360.6±7.0 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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  781.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-019  (Modified Grain method)
    Subcooled liquid VP: 1.05E-015 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):  18.12
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077197 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.691E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -17.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8503
   Biowin2 (Non-Linear Model)     :   0.6169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0741  (months      )
   Biowin4 (Primary Survey Model) :   3.3445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5137
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0138
 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):  1.4E-013 Pa (1.05E-015 mm Hg)
  Log Koa (Koawin est  ): 19.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+007 
       Octanol/air (Koa) model:  2.57E+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 = 107.8687 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 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    :  2.696E+007
      Log Koc:  7.431 

 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 = 0.771 (BCF = 5.904)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.853E+015  hours   (2.855E+014 days)
    Half-Life from Model Lake : 7.476E+016  hours   (3.115E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00357         2.38         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.77e+003 hr




                    

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