ChemSpider 2D Image | 4-AMINO-4-DEOXY-N10-METHYLPTEROIC ACID | C15H15N7O2

4-AMINO-4-DEOXY-N10-METHYLPTEROIC ACID

  • Molecular FormulaC15H15N7O2
  • Average mass325.325 Da
  • Monoisotopic mass325.128723 Da
  • ChemSpider ID65368

More details:

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

19741-14-1 [RN]
4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzoic acid
4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoic acid [ACD/IUPAC Name]
4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid
4-AMINO-4-DEOXY-N10-METHYLPTEROIC ACID
Acide 4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]- [ACD/Index Name]
[19741-14-1] [RN]
1794780-00-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P7OVP484DX [DBID]
AIDS006954 [DBID]
AIDS-006954 [DBID]
NSC 131463 [DBID]
NSC131463 [DBID]
NSC133723 [DBID]
SD-096947 [DBID]
UNII:P7OVP484DX [DBID]
UNII-P7OVP484DX [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 689.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.1±3.0 kJ/mol
    Flash Point: 370.7±34.3 °C
    Index of Refraction: 1.799
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.22
    ACD/KOC (pH 5.5): 17.81
    ACD/LogD (pH 7.4): -0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 144 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 102.7±3.0 dyne/cm
    Molar Volume: 212.2±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-012  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  2883
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.627 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 :   1.77E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.771E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -19.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0968
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0434  (months      )
   Biowin4 (Primary Survey Model) :   2.8814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2932
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0929
 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):  7.8E-008 Pa (5.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.5 
       Octanol/air (Koa) model:  1.23E+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 = 222.1089 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  99.38
      Log Koc:  1.997 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.966E+017  hours   (2.486E+016 days)
    Half-Life from Model Lake : 6.509E+018  hours   (2.712E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.91e-011       1.16         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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