ChemSpider 2D Image | Methyl 2-({4-[(diaminomethylene)amino]benzoyl}oxy)benzoate | C16H15N3O4

Methyl 2-({4-[(diaminomethylene)amino]benzoyl}oxy)benzoate

  • Molecular FormulaC16H15N3O4
  • Average mass313.308 Da
  • Monoisotopic mass313.106262 Da
  • ChemSpider ID50482

More details:

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

2-({4-[(Diaminométhylène)amino]benzoyl}oxy)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-[(diaminomethylene)amino]benzoyl]oxy]-, methyl ester [ACD/Index Name]
Methyl 2-({4-[(diaminomethylene)amino]benzoyl}oxy)benzoate [ACD/IUPAC Name]
Methyl-2-({4-[(diaminomethylen)amino]benzoyl}oxy)benzoat [German] [ACD/IUPAC Name]
2'-Carbomethoxyphenyl 4-guanidinobenzoate
4-((Aminoiminomethyl)amino)benzoic acid 2-(methoxycarbonyl)phenyl ester
89022-11-7 [RN]
Benzoic acid, 4-((aminoiminomethyl)amino)-, 2-(methoxycarbonyl)phenyl ester
methyl 2-[(4-{[(E)-amino(imino)methyl]amino}benzoyl)oxy]benzoate
Salicylic acid, methyl ester, ester with p-guanidinobenzoic acid

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

BRN 5609851 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.4±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±31.8 °C
Index of Refraction: 1.608
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.54
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.96
Polar Surface Area: 117 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 238.1±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.74E-006 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):  6584
       log Kow used: 1.41 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.736E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -14.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9467
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7872  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.3438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3368
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000232 Pa (1.74E-006 mm Hg)
  Log Koa (Koawin est  ): 15.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  780 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.318 
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9826 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4073
      Log Koc:  3.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.735E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.419  days   
  Kb Half-Life at pH 7:       4.638  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.382 (BCF = 2.412)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.234E+012  hours   (2.181E+011 days)
    Half-Life from Model Lake :  5.71E+013  hours   (2.379E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.57e-009       5.84         1000       
   Water     30.3            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 643 hr

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