ChemSpider 2D Image | 3,5-Diaminobenzoic acid | C7H8N2O2

3,5-Diaminobenzoic acid

  • Molecular FormulaC7H8N2O2
  • Average mass152.151 Da
  • Monoisotopic mass152.058578 Da
  • ChemSpider ID11565

More details:



Featured data source



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

3,5-Diaminobenzoesäure [German] [ACD/IUPAC Name]
3,5-Diaminobenzoic acid [ACD/IUPAC Name]
535-87-5 [RN]
Acide 3,5-diaminobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-diamino- [ACD/Index Name]
[535-87-5]
208-621-0 [EINECS]
3,5-diamino benzoic acid
3,5-Diamino-benzoic acid
3,5-diaminobenzoic_acid
More...

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

32770_FLUKA [DBID]
AI3-52307 [DBID]
AIDS022750 [DBID]
AIDS-022750 [DBID]
BRN 2086484 [DBID]
CCRIS 2885 [DBID]
D12805_ALDRICH [DBID]
NSC57806 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 459.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.5±25.9 °C
Index of Refraction: 1.711
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.56
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 82.5±3.0 dyne/cm
Molar Volume: 106.5±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-007  (Modified Grain method)
    MP  (exp database):  228 deg C
    Subcooled liquid VP: 0.000106 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):  2.022e+005
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11575 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-014  atm-m3/mole
   Group Method:   7.56E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.921E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -12.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3845
   Biowin2 (Non-Linear Model)     :   0.3674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3457
   Biowin6 (MITI Non-Linear Model):   0.1803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2597
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 11.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.553E+010  hours   (3.98E+009 days)
    Half-Life from Model Lake : 1.042E+012  hours   (4.342E+010 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       1.18e-007       1.28         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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