ChemSpider 2D Image | 7-(3-{[2-(Phenylcarbamoyl)hydrazino]methyl}-7-oxabicyclo[2.2.1]hept-2-yl)-5-heptenoic acid | C21H29N3O4

7-(3-{[2-(Phenylcarbamoyl)hydrazino]methyl}-7-oxabicyclo[2.2.1]hept-2-yl)-5-heptenoic acid

  • Molecular FormulaC21H29N3O4
  • Average mass387.473 Da
  • Monoisotopic mass387.215820 Da
  • ChemSpider ID5081

More details:






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

5-Heptenoic acid, 7-[3-[[2-[(phenylamino)carbonyl]hydrazinyl]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]- [ACD/Index Name]
7-(3-{[2-(Phenylcarbamoyl)hydrazino]methyl}-7-oxabicyclo[2.2.1]hept-2-yl)-5-heptenoic acid [ACD/IUPAC Name]
7-(3-{[2-(Phenylcarbamoyl)hydrazino]methyl}-7-oxabicyclo[2.2.1]hept-2-yl)-5-heptensäure [German] [ACD/IUPAC Name]
Acide 7-(3-{[2-(phénylcarbamoyl)hydrazino]méthyl}-7-oxabicyclo[2.2.1]hept-2-yl)-5-hepténoïque [French] [ACD/IUPAC Name]

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

Bio2_000248 [DBID]
Bio2_000728 [DBID]
KBio2_000248 [DBID]
KBio2_002816 [DBID]
KBio2_005384 [DBID]
KBio3_000495 [DBID]
KBio3_000496 [DBID]
KBioGR_000248 [DBID]
KBioSS_000248 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 9.39
ACD/KOC (pH 5.5): 103.01
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.66
Polar Surface Area: 100 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 320.8±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-012  (Modified Grain method)
    Subcooled liquid VP: 5.66E-010 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):  12.22
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  672.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -17.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4165
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4073
 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):  7.55E-008 Pa (5.66E-010 mm Hg)
  Log Koa (Koawin est  ): 20.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.8 
       Octanol/air (Koa) model:  6.11E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.9306 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 207.5306 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.642 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.618 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1077
      Log Koc:  3.032 

 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: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+016  hours   (6.149E+014 days)
    Half-Life from Model Lake :  1.61E+017  hours   (6.708E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.55e-009       0.799        1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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