InChI=1/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	109421
Empirical Formula:	C₁₃H₁₄N₂O₄
Molecular Weight:	262.2613
Nominal Mass:	262 Da
Average Mass:	262.2613 Da
Monoisotopic Mass:	262.095357 Da

Systematic Name:

3,8-dihydroxy-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

SMILES:

O=C1c3c(\N=C/C2N1C(O)CC2)cc(O)c(OC)c3 Copy

InChI:

InChI=1/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3 Copy

InChIKey:

FXMOIYLVKOALHC-UHFFFAOYAF

Std. InChI:

InChI=1S/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3 Copy

Std. InChIKey:

FXMOIYLVKOALHC-UHFFFAOYSA-N

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	-1.95	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.96	ACD/LogD (pH 7.4):	-1.99
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	2.05	ACD/KOC (pH 7.4):	1.92
#H bond acceptors:	6	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	60.36 Å²
Index of Refraction:	1.701	Molar Refractivity:	65.57 cm³
Molar Volume:	169.3 cm³	Polarizability:	25.99 10^-24cm³
Surface Tension:	61.5 dyne/cm	Density:	1.54 g/cm³
Flash Point:	305.9 °C	Enthalpy of Vaporization:	91.57 kJ/mol
Boiling Point:	582.3 °C at 760 mmHg	Vapour Pressure:	2.12E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-011  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  1.228e+004
       log Kow used: -1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.28  (KowWin est)
  Log Kaw used:  -15.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2393
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9210  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5728
   Biowin6 (MITI Non-Linear Model):   0.2689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2676
 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):  6.84E-007 Pa (5.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  84.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4641 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.18
      Log Koc:  1.858 

 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: -1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.549E+014  hours   (1.062E+013 days)
    Half-Life from Model Lake : 2.781E+015  hours   (1.159E+014 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       1.15e-008       4.47         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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