ChemSpider 2D Image | 3,3'-(4-Amino-1-butene-1,1-diyl)bis(5-chloro-6-hydroxybenzoic acid) | C18H15Cl2NO6

3,3'-(4-Amino-1-butene-1,1-diyl)bis(5-chloro-6-hydroxybenzoic acid)

  • Molecular FormulaC18H15Cl2NO6
  • Average mass412.221 Da
  • Monoisotopic mass411.027649 Da
  • ChemSpider ID340334

More details:

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

3,3'-(4-Amino-1-buten-1,1-diyl)bis(5-chlor-6-hydroxybenzoesäure) [German] [ACD/IUPAC Name]
3,3'-(4-Amino-1-butene-1,1-diyl)bis(5-chloro-6-hydroxybenzoic acid) [ACD/IUPAC Name]
Acide 3,3'-(4-amino-1-butène-1,1-diyl)bis(5-chloro-6-hydroxybenzoïque) [French] [ACD/IUPAC Name]
Benzoic acid, 3,3'-(4-amino-1-buten-1-ylidene)bis[5-chloro-6-hydroxy- [ACD/Index Name]
1,1-Di-(3,3'-carboxy-5, 5'-chloro-4-hydroxy)phenyl-4-amino-1-butene
1,1-Di-(3,3'-carboxy-5,5'-chloro-4-hydroxy)phenyl-4-amino-1-butene

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

AIDS146416 [DBID]
AIDS-146416 [DBID]
NSC673304 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 637.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 339.5±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 6.40
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 2.27
ACD/KOC (pH 7.4): 6.32
Polar Surface Area: 141 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 77.4±3.0 dyne/cm
Molar Volume: 262.9±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-016  (Modified Grain method)
    Subcooled liquid VP: 1.47E-013 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):  0.4469
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -17.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9256
   Biowin2 (Non-Linear Model)     :   0.7101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1879  (months      )
   Biowin4 (Primary Survey Model) :   3.0605  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5517
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4982
 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):  1.96E-011 Pa (1.47E-013 mm Hg)
  Log Koa (Koawin est  ): 22.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+005 
       Octanol/air (Koa) model:  7.14E+009 
   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 = 121.5372 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  3.042E+005
      Log Koc:  5.483 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+016  hours   (4.904E+014 days)
    Half-Life from Model Lake : 1.284E+017  hours   (5.35E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       4.31e-006       0.156        1000       
   Water     5.84            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

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