ChemSpider 2D Image | (1S,9S)-9-{[(1S)-1-Carboxy-3-(4-hydroxyphenyl)propyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid | C20H27N3O6

(1S,9S)-9-{[(1S)-1-Carboxy-3-(4-hydroxyphenyl)propyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid

  • Molecular FormulaC20H27N3O6
  • Average mass405.445 Da
  • Monoisotopic mass405.189972 Da
  • ChemSpider ID117082

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,9S)-9-{[(1S)-1-Carboxy-3-(4-hydroxyphenyl)propyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-carbonsäure [German] [ACD/IUPAC Name]
(1S,9S)-9-{[(1S)-1-Carboxy-3-(4-hydroxyphenyl)propyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid [ACD/IUPAC Name]
6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[(1S)-1-carboxy-3-(4-hydroxyphenyl)propyl]amino]octahydro-10-oxo-, (1S,9S)- [ACD/Index Name]
Acide (1S,9S)-9-{[(1S)-1-carboxy-3-(4-hydroxyphényl)propyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazépine-1-carboxylique [French] [ACD/IUPAC Name]
(1S,9S)-9-{[(1S)-1-CARBOXY-3-(4-HYDROXYPHENYL)PROPYL]AMINO}-10-OXO-OCTAHYDROPYRIDAZINO[1,2-A][1,2]DIAZEPINE-1-CARBOXYLIC ACID
(4S,7S)-7-[[(1S)-1-carboxy-3-(4-hydroxyphenyl)propyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
144284-57-1 [RN]
6H-Pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, 9-((1-carboxy-3-(4-hydroxyphenyl)propyl)amino)octahydro-10-oxo-, (1S-(1α,9α(R*)))-
I(125)-Ro 31-8472
Ro 31-8472
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 670.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.6±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.88
ACD/LogD (pH 5.5): -3.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 76.1±5.0 dyne/cm
Molar Volume: 286.1±5.0 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) =  -1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-017  (Modified Grain method)
    Subcooled liquid VP: 6.57E-014 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):  104
       log Kow used: -1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.042e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Hydrazines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.60  (KowWin est)
  Log Kaw used:  -22.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0242
   Biowin2 (Non-Linear Model)     :   0.7564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0383  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0483  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0849
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1831
 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):  8.76E-012 Pa (6.57E-014 mm Hg)
  Log Koa (Koawin est  ): 21.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+005 
       Octanol/air (Koa) model:  3.44E+008 
   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 = 184.0577 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.474E+004
      Log Koc:  4.811 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.685E+021  hours   (1.119E+020 days)
    Half-Life from Model Lake :  2.93E+022  hours   (1.221E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.9e-010        1.39         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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