ChemSpider 2D Image | PD-0305970 | C18H24FN5O2

PD-0305970

  • Molecular FormulaC18H24FN5O2
  • Average mass361.414 Da
  • Monoisotopic mass361.191406 Da
  • ChemSpider ID9500849

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2,4(1H,3H)-Quinazolinedione, 3-amino-7-[(3R)-3-[(1S)-1-aminoethyl]-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-8-methyl- [ACD/Index Name]
351372-19-5 [RN]
3-Amino-7-{(3R)-3-[(1S)-1-aminoethyl]-1-pyrrolidinyl}-1-cyclopropyl-6-fluor-8-methyl-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
3-Amino-7-{(3R)-3-[(1S)-1-aminoethyl]-1-pyrrolidinyl}-1-cyclopropyl-6-fluoro-8-methyl-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
3-Amino-7-{(3R)-3-[(1S)-1-aminoéthyl]-1-pyrrolidinyl}-1-cyclopropyl-6-fluoro-8-méthyl-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione
PD-0305970
3-amino-7-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione
3-amino-7-[(3R)-3-[(1S)-1-aminoethyl]-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
3-amino-7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
More...

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

7BJB3E00A3 [DBID]
UNII:7BJB3E00A3 [DBID]
UNII-7BJB3E00A3 [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: 566.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.3±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 260.1±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-012  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  252
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9383.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.847E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -15.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2313
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6883  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6473
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2953
 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):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 16.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  2.07E+004 
   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 =  63.9858 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 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    :  1185
      Log Koc:  3.074 

 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 = 0.491 (BCF = 3.1)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+014  hours   (4.503E+012 days)
    Half-Life from Model Lake : 1.179E+015  hours   (4.912E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  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       5.15e-008       4.01         1000       
   Water     36              4.32e+003    1000       
   Soil      63.9            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 2.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement