ChemSpider 2D Image | (4Z)-4-(2-Amino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one | C11H11N5O2

(4Z)-4-(2-Amino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one

  • Molecular FormulaC11H11N5O2
  • Average mass245.237 Da
  • Monoisotopic mass245.091278 Da
  • ChemSpider ID4450275
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-(2-Amino-5-oxo-1,5-dihydro-4H-imidazol-4-yliden)-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(2-Amino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one [ACD/IUPAC Name]
(4Z)-4-(2-Amino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidène)-4,5,6,7-tétrahydropyrrolo[2,3-c]azépin-8(1H)-one [French] [ACD/IUPAC Name]
Pyrrolo[2,3-c]azepin-8(1H)-one, 4-(2-amino-3,5-dihydro-5-oxo-4H-imidazol-4-ylidene)-4,5,6,7-tetrahydro-, (4Z)- [ACD/Index Name]
(4Z)-4-(2-amino-1,5-dihydro-5-oxo-4H-imidazol-4-ylidene)-4,5,6,7-tetrahydro-pyrrolo[2,3-c]azepin-8(1H)-one
(4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
125118-55-0 [RN]
4-(2-Amino-4-oxo-2-imidazolin-5-ylidene)-4,5,6,7-tetrahydropyrrolo[2,3-c ]azepin-8-one
4-(2-Amino-5-oxo-3,5-dihydro-imidazol-4-ylidene)-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
4-[2-Amino-5-oxo-1,5-dihydro-imidazol-(4Z)-ylidene]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC607174 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.878
Molar Refractivity: 61.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.82
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.82
Polar Surface Area: 112 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 88.5±7.0 dyne/cm
Molar Volume: 134.4±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-013  (Modified Grain method)
    Subcooled liquid VP: 7.49E-011 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):  1574
       log Kow used: -0.13 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.223E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -17.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8409
   Biowin2 (Non-Linear Model)     :   0.9018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1651
   Biowin6 (MITI Non-Linear Model):   0.0495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1627
 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):  9.99E-009 Pa (7.49E-011 mm Hg)
  Log Koa (Koawin est  ): 17.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  300 
       Octanol/air (Koa) model:  4.91E+004 
   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 = 212.7332 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  3418
      Log Koc:  3.534 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+016  hours   (4.217E+014 days)
    Half-Life from Model Lake : 1.104E+017  hours   (4.6E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.66e-008       0.755        1000       
   Water     46              900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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