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Search term: CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)CC(C3C(CCCCC(=N)N)C(=O)O)O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID | C27H35N3O4

6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID

  • Molecular FormulaC27H35N3O4
  • Average mass465.585 Da
  • Monoisotopic mass465.262756 Da
  • ChemSpider ID3823459

More details:

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

(7Z)-7-Amino-2-{5-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl}-7-iminoheptanoic acid [ACD/IUPAC Name]
(7Z)-7-Amino-2-{5-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl}-7-iminoheptansäure [German] [ACD/IUPAC Name]
1H-Indene-1-acetic acid, α-[(5Z)-5-amino-5-iminopentyl]-5-[3-[(diethylamino)carbonyl]phenyl]-2,3-dihydro-2-hydroxy- [ACD/Index Name]
6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID
Acide (7Z)-7-amino-2-{5-[3-(diéthylcarbamoyl)phényl]-2-hydroxy-2,3-dihydro-1H-indén-1-yl}-7-iminoheptanoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 718.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.1±35.7 °C
Index of Refraction: 1.615
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.58
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.42
Polar Surface Area: 128 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 373.0±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-019  (Modified Grain method)
    Subcooled liquid VP: 3.5E-016 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):  48.83
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.002E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -21.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0768
   Biowin2 (Non-Linear Model)     :   0.8812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7594  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0471
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4130
 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):  4.67E-014 Pa (3.5E-016 mm Hg)
  Log Koa (Koawin est  ): 23.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+007 
       Octanol/air (Koa) model:  5.3E+010 
   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 =  73.2516 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.668E+004
      Log Koc:  4.426 

 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: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.671E+020  hours   (1.113E+019 days)
    Half-Life from Model Lake : 2.914E+021  hours   (1.214E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.95e-007       3.5          1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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