ChemSpider 2D Image | Nitrosoiminodiacetic acid | C4H6N2O5

Nitrosoiminodiacetic acid

  • Molecular FormulaC4H6N2O5
  • Average mass162.101 Da
  • Monoisotopic mass162.027664 Da
  • ChemSpider ID30386

More details:

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

N-Nitrosoiminodiacetic acid
2,2'-(Nitrosoimino)diacetic acid [ACD/IUPAC Name]
2,2'-(Nitrosoimino)diessigsäure [German] [ACD/IUPAC Name]
25081-31-6 [RN]
Acetic acid, 2,2'-(nitrosoimino)bis- [ACD/Index Name]
Acide 2,2'-(nitrosoimino)diacétique [French] [ACD/IUPAC Name]
Nitrosoiminodiacetic acid
Acetic acid, nitrosiminodi-
acetic acid, nitrosoiminodi-
Glycine, N-(carboxymethyl)-N-nitroso-
More...

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

RRD7T0PY6O [DBID]
BRN 1708492 [DBID]
CCRIS 2612 [DBID]
UNII:RRD7T0PY6O [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: 538.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 279.7±25.9 °C
Index of Refraction: 1.566
Molar Refractivity: 32.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 75.3±7.0 dyne/cm
Molar Volume: 98.8±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-006  (Modified Grain method)
    Subcooled liquid VP: 6.04E-005 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):  1e+006
       log Kow used: -1.52 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -11.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2913
   Biowin2 (Non-Linear Model)     :   0.2200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1850  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4035  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4865
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2616
 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):  0.00805 Pa (6.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0693 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.57
      Log Koc:  1.313 

 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+010  hours   (6.856E+008 days)
    Half-Life from Model Lake : 1.795E+011  hours   (7.48E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.08e-006       18.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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