ChemSpider 2D Image | (R)-ly-300168 | C19H20N4O3

(R)-ly-300168

  • Molecular FormulaC19H20N4O3
  • Average mass352.387 Da
  • Monoisotopic mass352.153534 Da
  • ChemSpider ID2333627

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(8R)-5-(4-Aminophenyl)-N,8-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-carboxamid [German] [ACD/IUPAC Name]
(8R)-5-(4-Aminophenyl)-N,8-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide [ACD/IUPAC Name]
(8R)-5-(4-Aminophényl)-N,8-diméthyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazépine-7-carboxamide [French] [ACD/IUPAC Name]
(R)-ly-300168
161832-71-9 [RN]
7H-1,3-Dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide, 5-(4-aminophenyl)-8,9-dihydro-N,8-dimethyl-, (8R)- [ACD/Index Name]
(8R)-5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
(R)-5-(4-amino-phenyl)-8-methyl-8,9-dihydro-1,3-dioxa-6,7-diaza-cyclohpta[f]indene-7-carboxylic acid methylamide
7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine-7-carboxamide, 8,9-dihydro-5-(4-aminophenyl)-N,8-dimethyl-, (R)-
7H-1,3-DIOXOLO[4,5-H][2,3]BENZODIAZEPINE-7-CARBOXAMIDE,5-(4-AMINOPHENYL)-8,9-DIHYDRO-N,8-DIMETHYL-, (8R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91N8O25H4L [DBID]
GYKI 53784 [DBID]
LY 303070 [DBID]
UNII:91N8O25H4L [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.27
ACD/KOC (pH 5.5): 140.13
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.97
ACD/KOC (pH 7.4): 153.75
Polar Surface Area: 89 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 249.8±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  40.87
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2028 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -15.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6645
   Biowin2 (Non-Linear Model)     :   0.7634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0944  (months      )
   Biowin4 (Primary Survey Model) :   3.3166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0769
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0198
 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):  2.32E-007 Pa (1.74E-009 mm Hg)
  Log Koa (Koawin est  ): 18.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  2.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4345 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.174E+004
      Log Koc:  4.069 

 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 = 1.253 (BCF = 17.91)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+014  hours   (5.626E+012 days)
    Half-Life from Model Lake : 1.473E+015  hours   (6.137E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       3.68e-008       1.28         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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